4YZV

Precleavage 70S structure of the P. vulgaris HigB deltaH92 toxin bound to the ACA codon

Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 3.10 Å
  • R-Value Free: 0.237 
  • R-Value Work: 0.203 
  • R-Value Observed: 0.205 

wwPDB Validation   3D Report Full Report


This is version 1.5 of the entry. See complete history. 


Literature

Defining the mRNA recognition signature of a bacterial toxin protein.

Schureck, M.A., Dunkle, J.A., Maehigashi, T., Miles, S.J., Dunham, C.M.

(2015) Proc Natl Acad Sci U S A 112: 13862-13867

  • DOI: https://doi.org/10.1073/pnas.1512959112
  • Primary Citation of Related Structures:  
    4PX8, 4W4G, 4YPB, 4YZV

  • PubMed Abstract: 

    Bacteria contain multiple type II toxins that selectively degrade mRNAs bound to the ribosome to regulate translation and growth and facilitate survival during the stringent response. Ribosome-dependent toxins recognize a variety of three-nucleotide codons within the aminoacyl (A) site, but how these endonucleases achieve substrate specificity remains poorly understood. Here, we identify the critical features for how the host inhibition of growth B (HigB) toxin recognizes each of the three A-site nucleotides for cleavage. X-ray crystal structures of HigB bound to two different codons on the ribosome illustrate how HigB uses a microbial RNase-like nucleotide recognition loop to recognize either cytosine or adenosine at the second A-site position. Strikingly, a single HigB residue and 16S rRNA residue C1054 form an adenosine-specific pocket at the third A-site nucleotide, in contrast to how tRNAs decode mRNA. Our results demonstrate that the most important determinant for mRNA cleavage by ribosome-dependent toxins is interaction with the third A-site nucleotide.

    • Organizational Affiliation: 

    Department of Biochemistry, Emory University School of Medicine, Atlanta, GA 30322.


Macromolecules

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Entity ID: 2
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein S2B [auth QB],
EB [auth XB]		256Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 3
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein S3C [auth QC],
FB [auth XC]		239Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 4
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein S4D [auth QD],
GB [auth XD]		209Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 5
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein S5E [auth QE],
HB [auth XE]		162Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 6
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein S6F [auth QF],
IB [auth XF]		101Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 7
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein S7G [auth QG],
JB [auth XG]		156Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 8
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein S8H [auth QH],
KB [auth XH]		138Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 9
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein S9I [auth QI],
LB [auth XI]		128Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 10
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein S10J [auth QJ],
MB [auth XJ]		105Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 11
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein S11K [auth QK],
NB [auth XK]		129Thermus thermophilus HB8Mutation(s): 0 
UniProt
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Entity ID: 12
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein S12L [auth QL],
OB [auth XL]		132Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 13
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein S13M [auth QM],
PB [auth XM]		126Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 14
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein S14 type ZN [auth QN],
QB [auth XN]		61Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 15
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein S15O [auth QO],
RB [auth XO]		89Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 16
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein S16P [auth QP],
SB [auth XP]		88Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 17
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein S17Q [auth QQ],
TB [auth XQ]		105Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 18
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein S18R [auth QR],
UB [auth XR]		88Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 19
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein S19S [auth QS],
VB [auth XS]		93Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 20
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein S20T [auth QT],
WB [auth XT]		106Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 21
MoleculeChains Sequence LengthOrganismDetailsImage
30S ribosomal protein ThxU [auth QU],
XB [auth XU]		25Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 24
MoleculeChains Sequence LengthOrganismDetailsImage
Killer proteinAC [auth XY],
X [auth QY]		117Proteus vulgarisMutation(s): 0 
Gene Names: higB
UniProt
Find proteins for Q7A225 (Proteus vulgaris)
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Entity ID: 27
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L2AA [auth RD],
DC [auth YD]		276Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 28
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L3BA [auth RE],
EC [auth YE]		206Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 29
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L4CA [auth RF],
FC [auth YF]		210Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 30
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L5DA [auth RG],
GC [auth YG]		182Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 31
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L6EA [auth RH],
HC [auth YH]		180Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 32
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L9FA [auth RI],
IC [auth YI]		148Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 33
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L13GA [auth RN],
JC [auth YN]		140Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 34
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L14HA [auth RO],
KC [auth YO]		122Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 35
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L15IA [auth RP],
LC [auth YP]		150Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 36
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L16JA [auth RQ],
MC [auth YQ]		141Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 37
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L17KA [auth RR],
NC [auth YR]		118Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 38
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L18LA [auth RS],
OC [auth YS]		112Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 39
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L19MA [auth RT],
PC [auth YT]		146Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 40
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L20NA [auth RU],
QC [auth YU]		118Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 41
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L21OA [auth RV],
RC [auth YV]		101Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 42
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L22PA [auth RW],
SC [auth YW]		113Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 43
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L23QA [auth RX],
TC [auth YX]		96Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 44
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L24RA [auth RY],
UC [auth YY]		110Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 45
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L25SA [auth RZ],
VC [auth YZ]		206Thermus thermophilus HB8Mutation(s): 0 
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Entity ID: 46
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L27TA [auth R0],
WC [auth Y0]		85Thermus thermophilus HB8Mutation(s): 0 
UniProt
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Entity ID: 47
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L28UA [auth R1],
XC [auth Y1]		98Thermus thermophilus HB8Mutation(s): 0 
UniProt
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Entity ID: 48
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L29VA [auth R2],
YC [auth Y2]		72Thermus thermophilus HB8Mutation(s): 0 
UniProt
Find proteins for Q5SHP6 (Thermus thermophilus (strain ATCC 27634 / DSM 579 / HB8))
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UniProt GroupQ5SHP6
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Entity ID: 49
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L30WA [auth R3],
ZC [auth Y3]		60Thermus thermophilus HB8Mutation(s): 0 
UniProt
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Entity ID: 50
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L31AD [auth Y4],
XA [auth R4]		71Thermus thermophilus HB8Mutation(s): 0 
UniProt
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Entity ID: 51
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L32BD [auth Y5],
YA [auth R5]		60Thermus thermophilus HB8Mutation(s): 0 
UniProt
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Entity ID: 52
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L33CD [auth Y6],
ZA [auth R6]		54Thermus thermophilus HB8Mutation(s): 0 
UniProt
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Entity ID: 53
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L34AB [auth R7],
DD [auth Y7]		49Thermus thermophilus HB8Mutation(s): 0 
UniProt
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Entity ID: 54
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L35BB [auth R8],
ED [auth Y8]		65Thermus thermophilus HB8Mutation(s): 0 
UniProt
Find proteins for Q5SKU1 (Thermus thermophilus (strain ATCC 27634 / DSM 579 / HB8))
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Entity ID: 55
MoleculeChains Sequence LengthOrganismDetailsImage
50S ribosomal protein L36CB [auth R9],
FD [auth Y9]		37Thermus thermophilus HB8Mutation(s): 0 
UniProt
Find proteins for Q5SHR2 (Thermus thermophilus (strain ATCC 27634 / DSM 579 / HB8))
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Entity ID: 1
MoleculeChains LengthOrganismImage
16S rRNAA [auth QA],
DB [auth XA]		1,522Thermus thermophilus HB8
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Entity ID: 22
MoleculeChains LengthOrganismImage
P-site tRNA-fMetV [auth QV],
YB [auth XV]		77Escherichia coli
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Entity ID: 23
MoleculeChains LengthOrganismImage
messenger RNAW [auth QX],
ZB [auth XX]		24Escherichia coli
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Entity ID: 25
MoleculeChains LengthOrganismImage
23S rRNABC [auth YA],
Y [auth RA]		2,916Thermus thermophilus HB8
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Entity ID: 26
MoleculeChains LengthOrganismImage
5S rRNACC [auth YB],
Z [auth RB]		124Thermus thermophilus HB8
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Entity ID: 56
MoleculeChains LengthOrganismImage
CC-puromycinGD [auth Z6],
HD [auth Z7]		3Streptomyces alboniger
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Small Molecules
Ligands 2 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
ZN
Query on ZN
Download Ideal Coordinates CCD File 
DJ [auth QD],
FIA [auth XD],
IJ [auth QN],
LIA [auth XN]		ZINC ION
Zn
PTFCDOFLOPIGGS-UHFFFAOYSA-N
MG
Query on MG
Download Ideal Coordinates CCD File 
AAA [auth RA]
AAB [auth YA]
ABA [auth RB]
ABB [auth YA]
ACA [auth XA]
AAA [auth RA],
AAB [auth YA],
ABA [auth RB],
ABB [auth YA],
ACA [auth XA],
ACB [auth YA],
ADA [auth XA],
ADB [auth Y0],
AE [auth QA],
AEA [auth XA],
AF [auth QA],
AFA [auth XA],
AG [auth QA],
AGA [auth XA],
AH [auth QA],
AHA [auth XA],
AI [auth QA],
AIA [auth XA],
AJ [auth QA],
AJA [auth YA],
AK [auth RA],
AKA [auth YA],
AL [auth RA],
ALA [auth YA],
AM [auth RA],
AMA [auth YA],
AN [auth RA],
ANA [auth YA],
AO [auth RA],
AOA [auth YA],
AP [auth RA],
APA [auth YA],
AQ [auth RA],
AQA [auth YA],
AR [auth RA],
ARA [auth YA],
AS [auth RA],
ASA [auth YA],
AT [auth RA],
ATA [auth YA],
AU [auth RA],
AUA [auth YA],
AV [auth RA],
AVA [auth YA],
AW [auth RA],
AWA [auth YA],
AX [auth RA],
AXA [auth YA],
AY [auth RA],
AYA [auth YA],
AZ [auth RA],
AZA [auth YA],
BAA [auth RA],
BAB [auth YA],
BBA [auth RB],
BBB [auth YA],
BCA [auth XA],
BCB [auth YA],
BDA [auth XA],
BDB [auth Y5],
BE [auth QA],
BEA [auth XA],
BF [auth QA],
BFA [auth XA],
BG [auth QA],
BGA [auth XA],
BH [auth QA],
BHA [auth XA],
BI [auth QA],
BIA [auth XA],
BJ [auth QA],
BJA [auth YA],
BK [auth RA],
BKA [auth YA],
BL [auth RA],
BLA [auth YA],
BM [auth RA],
BMA [auth YA],
BN [auth RA],
BNA [auth YA],
BO [auth RA],
BOA [auth YA],
BP [auth RA],
BPA [auth YA],
BQ [auth RA],
BQA [auth YA],
BR [auth RA],
BRA [auth YA],
BS [auth RA],
BSA [auth YA],
BT [auth RA],
BTA [auth YA],
BU [auth RA],
BUA [auth YA],
BV [auth RA],
BVA [auth YA],
BW [auth RA],
BWA [auth YA],
BX [auth RA],
BXA [auth YA],
BY [auth RA],
BYA [auth YA],
BZ [auth RA],
BZA [auth YA],
CAA [auth RA],
CAB [auth YA],
CBA [auth RB],
CBB [auth YA],
CCA [auth XA],
CCB [auth YB],
CDA [auth XA],
CDB [auth Y5],
CE [auth QA],
CEA [auth XA],
CF [auth QA],
CFA [auth XA],
CG [auth QA],
CGA [auth XA],
CH [auth QA],
CHA [auth XA],
CI [auth QA],
CIA [auth XA],
CJ [auth QA],
CJA [auth YA],
CK [auth RA],
CKA [auth YA],
CL [auth RA],
CLA [auth YA],
CM [auth RA],
CMA [auth YA],
CN [auth RA],
CNA [auth YA],
CO [auth RA],
COA [auth YA],
CP [auth RA],
CPA [auth YA],
CQ [auth RA],
CQA [auth YA],
CR [auth RA],
CRA [auth YA],
CS [auth RA],
CSA [auth YA],
CT [auth RA],
CTA [auth YA],
CU [auth RA],
CUA [auth YA],
CV [auth RA],
CVA [auth YA],
CW [auth RA],
CWA [auth YA],
CX [auth RA],
CXA [auth YA],
CY [auth RA],
CYA [auth YA],
CZ [auth RA],
CZA [auth YA],
DAA [auth RA],
DAB [auth YA],
DBA [auth RD],
DBB [auth YA],
DCA [auth XA],
DCB [auth YB],
DDA [auth XA],
DDB [auth Y5],
DE [auth QA],
DEA [auth XA],
DF [auth QA],
DFA [auth XA],
DG [auth QA],
DGA [auth XA],
DH [auth QA],
DHA [auth XA],
DI [auth QA],
DIA [auth XA],
DJA [auth YA],
DK [auth RA],
DKA [auth YA],
DL [auth RA],
DLA [auth YA],
DM [auth RA],
DMA [auth YA],
DN [auth RA],
DNA [auth YA],
DO [auth RA],
DOA [auth YA],
DP [auth RA],
DPA [auth YA],
DQ [auth RA],
DQA [auth YA],
DR [auth RA],
DRA [auth YA],
DS [auth RA],
DSA [auth YA],
DT [auth RA],
DTA [auth YA],
DU [auth RA],
DUA [auth YA],
DV [auth RA],
DVA [auth YA],
DW [auth RA],
DWA [auth YA],
DX [auth RA],
DXA [auth YA],
DY [auth RA],
DYA [auth YA],
DZ [auth RA],
DZA [auth YA],
EAA [auth RA],
EAB [auth YA],
EBA [auth RD],
EBB [auth YA],
ECA [auth XA],
ECB [auth YB],
EDA [auth XA],
EDB [auth Y7],
EE [auth QA],
EEA [auth XA],
EF [auth QA],
EFA [auth XA],
EG [auth QA],
EGA [auth XA],
EH [auth QA],
EHA [auth XA],
EI [auth QA],
EIA [auth XA],
EJ [auth QD],
EJA [auth YA],
EK [auth RA],
EKA [auth YA],
EL [auth RA],
ELA [auth YA],
EM [auth RA],
EMA [auth YA],
EN [auth RA],
ENA [auth YA],
EO [auth RA],
EOA [auth YA],
EP [auth RA],
EPA [auth YA],
EQ [auth RA],
EQA [auth YA],
ER [auth RA],
ERA [auth YA],
ES [auth RA],
ESA [auth YA],
ET [auth RA],
ETA [auth YA],
EU [auth RA],
EUA [auth YA],
EV [auth RA],
EVA [auth YA],
EW [auth RA],
EWA [auth YA],
EX [auth RA],
EXA [auth YA],
EY [auth RA],
EYA [auth YA],
EZ [auth RA],
EZA [auth YA],
FAA [auth RA],
FAB [auth YA],
FBA [auth RE],
FBB [auth YA],
FCA [auth XA],
FCB [auth YB],
FDA [auth XA],
FDB [auth Z7],
FE [auth QA],
FEA [auth XA],
FF [auth QA],
FFA [auth XA],
FG [auth QA],
FGA [auth XA],
FH [auth QA],
FHA [auth XA],
FI [auth QA],
FJ [auth QD],
FJA [auth YA],
FK [auth RA],
FKA [auth YA],
FL [auth RA],
FLA [auth YA],
FM [auth RA],
FMA [auth YA],
FN [auth RA],
FNA [auth YA],
FO [auth RA],
FOA [auth YA],
FP [auth RA],
FPA [auth YA],
FQ [auth RA],
FQA [auth YA],
FR [auth RA],
FRA [auth YA],
FS [auth RA],
FSA [auth YA],
FT [auth RA],
FTA [auth YA],
FU [auth RA],
FUA [auth YA],
FV [auth RA],
FVA [auth YA],
FW [auth RA],
FWA [auth YA],
FX [auth RA],
FXA [auth YA],
FY [auth RA],
FYA [auth YA],
FZ [auth RA],
FZA [auth YA],
GAA [auth RA],
GAB [auth YA],
GBA [auth RE],
GBB [auth YA],
GCA [auth XA],
GCB [auth YB],
GDA [auth XA],
GE [auth QA],
GEA [auth XA],
GF [auth QA],
GFA [auth XA],
GG [auth QA],
GGA [auth XA],
GH [auth QA],
GHA [auth XA],
GI [auth QA],
GIA [auth XD],
GJ [auth QE],
GJA [auth YA],
GK [auth RA],
GKA [auth YA],
GL [auth RA],
GLA [auth YA],
GM [auth RA],
GMA [auth YA],
GN [auth RA],
GNA [auth YA],
GO [auth RA],
GOA [auth YA],
GP [auth RA],
GPA [auth YA],
GQ [auth RA],
GQA [auth YA],
GR [auth RA],
GRA [auth YA],
GS [auth RA],
GSA [auth YA],
GT [auth RA],
GTA [auth YA],
GU [auth RA],
GUA [auth YA],
GV [auth RA],
GVA [auth YA],
GW [auth RA],
GWA [auth YA],
GX [auth RA],
GXA [auth YA],
GY [auth RA],
GYA [auth YA],
GZ [auth RA],
GZA [auth YA],
HAA [auth RA],
HAB [auth YA],
HBA [auth RE],
HBB [auth YA],
HCA [auth XA],
HCB [auth YB],
HDA [auth XA],
HE [auth QA],
HEA [auth XA],
HF [auth QA],
HFA [auth XA],
HG [auth QA],
HGA [auth XA],
HH [auth QA],
HHA [auth XA],
HI [auth QA],
HIA [auth XE],
HJ [auth QL],
HJA [auth YA],
HK [auth RA],
HKA [auth YA],
HL [auth RA],
HLA [auth YA],
HM [auth RA],
HMA [auth YA],
HN [auth RA],
HNA [auth YA],
HO [auth RA],
HOA [auth YA],
HP [auth RA],
HPA [auth YA],
HQ [auth RA],
HQA [auth YA],
HR [auth RA],
HRA [auth YA],
HS [auth RA],
HSA [auth YA],
HT [auth RA],
HTA [auth YA],
HU [auth RA],
HUA [auth YA],
HV [auth RA],
HVA [auth YA],
HW [auth RA],
HWA [auth YA],
HX [auth RA],
HXA [auth YA],
HY [auth RA],
HYA [auth YA],
HZ [auth RA],
HZA [auth YA],
IAA [auth RA],
IAB [auth YA],
IBA [auth RF],
IBB [auth YA],
ICA [auth XA],
ICB [auth YD],
ID [auth QA],
IDA [auth XA],
IE [auth QA],
IEA [auth XA],
IF [auth QA],
IFA [auth XA],
IG [auth QA],
IGA [auth XA],
IH [auth QA],
IHA [auth XA],
II [auth QA],
IIA [auth XF],
IJA [auth YA],
IK [auth RA],
IKA [auth YA],
IL [auth RA],
ILA [auth YA],
IM [auth RA],
IMA [auth YA],
IN [auth RA],
INA [auth YA],
IO [auth RA],
IOA [auth YA],
IP [auth RA],
IPA [auth YA],
IQ [auth RA],
IQA [auth YA],
IR [auth RA],
IRA [auth YA],
IS [auth RA],
ISA [auth YA],
IT [auth RA],
ITA [auth YA],
IU [auth RA],
IUA [auth YA],
IV [auth RA],
IVA [auth YA],
IW [auth RA],
IWA [auth YA],
IX [auth RA],
IXA [auth YA],
IY [auth RA],
IYA [auth YA],
IZ [auth RA],
IZA [auth YA],
JAA [auth RA],
JAB [auth YA],
JBA [auth RP],
JBB [auth YA],
JCA [auth XA],
JCB [auth YE],
JD [auth QA],
JDA [auth XA],
JE [auth QA],
JEA [auth XA],
JF [auth QA],
JFA [auth XA],
JG [auth QA],
JGA [auth XA],
JH [auth QA],
JHA [auth XA],
JI [auth QA],
JIA [auth XK],
JJ [auth QN],
JJA [auth YA],
JK [auth RA],
JKA [auth YA],
JL [auth RA],
JLA [auth YA],
JM [auth RA],
JMA [auth YA],
JN [auth RA],
JNA [auth YA],
JO [auth RA],
JOA [auth YA],
JP [auth RA],
JPA [auth YA],
JQ [auth RA],
JQA [auth YA],
JR [auth RA],
JRA [auth YA],
JS [auth RA],
JSA [auth YA],
JT [auth RA],
JTA [auth YA],
JU [auth RA],
JUA [auth YA],
JV [auth RA],
JVA [auth YA],
JW [auth RA],
JWA [auth YA],
JX [auth RA],
JXA [auth YA],
JY [auth RA],
JYA [auth YA],
JZ [auth RA],
JZA [auth YA],
KAA [auth RA],
KAB [auth YA],
KBA [auth RP],
KBB [auth YA],
KCA [auth XA],
KCB [auth YE],
KD [auth QA],
KDA [auth XA],
KE [auth QA],
KEA [auth XA],
KF [auth QA],
KFA [auth XA],
KG [auth QA],
KGA [auth XA],
KH [auth QA],
KHA [auth XA],
KI [auth QA],
KIA [auth XL],
KJ [auth QV],
KJA [auth YA],
KK [auth RA],
KKA [auth YA],
KL [auth RA],
KLA [auth YA],
KM [auth RA],
KMA [auth YA],
KN [auth RA],
KNA [auth YA],
KO [auth RA],
KOA [auth YA],
KP [auth RA],
KPA [auth YA],
KQ [auth RA],
KQA [auth YA],
KR [auth RA],
KRA [auth YA],
KS [auth RA],
KSA [auth YA],
KT [auth RA],
KTA [auth YA],
KU [auth RA],
KUA [auth YA],
KV [auth RA],
KVA [auth YA],
KW [auth RA],
KWA [auth YA],
KX [auth RA],
KXA [auth YA],
KY [auth RA],
KYA [auth YA],
KZ [auth RA],
KZA [auth YA],
LAA [auth RA],
LAB [auth YA],
LBA [auth RQ],
LBB [auth YA],
LCA [auth XA],
LCB [auth YF],
LD [auth QA],
LDA [auth XA],
LE [auth QA],
LEA [auth XA],
LF [auth QA],
LFA [auth XA],
LG [auth QA],
LGA [auth XA],
LH [auth QA],
LHA [auth XA],
LI [auth QA],
LJ [auth QV],
LJA [auth YA],
LK [auth RA],
LKA [auth YA],
LL [auth RA],
LLA [auth YA],
LM [auth RA],
LMA [auth YA],
LN [auth RA],
LNA [auth YA],
LO [auth RA],
LOA [auth YA],
LP [auth RA],
LPA [auth YA],
LQ [auth RA],
LQA [auth YA],
LR [auth RA],
LRA [auth YA],
LS [auth RA],
LSA [auth YA],
LT [auth RA],
LTA [auth YA],
LU [auth RA],
LUA [auth YA],
LV [auth RA],
LVA [auth YA],
LW [auth RA],
LWA [auth YA],
LX [auth RA],
LXA [auth YA],
LY [auth RA],
LYA [auth YA],
LZ [auth RA],
LZA [auth YA],
MAA [auth RA],
MAB [auth YA],
MBA [auth RQ],
MBB [auth YA],
MCA [auth XA],
MCB [auth YF],
MD [auth QA],
MDA [auth XA],
ME [auth QA],
MEA [auth XA],
MF [auth QA],
MFA [auth XA],
MG [auth QA],
MGA [auth XA],
MH [auth QA],
MHA [auth XA],
MI [auth QA],
MIA [auth XN],
MJ [auth QV],
MJA [auth YA],
MK [auth RA],
MKA [auth YA],
ML [auth RA],
MLA [auth YA],
MM [auth RA],
MMA [auth YA],
MN [auth RA],
MNA [auth YA],
MO [auth RA],
MOA [auth YA],
MP [auth RA],
MPA [auth YA],
MQ [auth RA],
MQA [auth YA],
MR [auth RA],
MRA [auth YA],
MS [auth RA],
MSA [auth YA],
MT [auth RA],
MTA [auth YA],
MU [auth RA],
MUA [auth YA],
MV [auth RA],
MVA [auth YA],
MW [auth RA],
MWA [auth YA],
MX [auth RA],
MXA [auth YA],
MY [auth RA],
MYA [auth YA],
MZ [auth RA],
MZA [auth YA],
NAA [auth RA],
NAB [auth YA],
NBA [auth RR],
NBB [auth YA],
NCA [auth XA],
NCB [auth YG],
ND [auth QA],
NDA [auth XA],
NE [auth QA],
NEA [auth XA],
NF [auth QA],
NFA [auth XA],
NG [auth QA],
NGA [auth XA],
NH [auth QA],
NHA [auth XA],
NI [auth QA],
NIA [auth XS],
NJ [auth QV],
NJA [auth YA],
NK [auth RA],
NKA [auth YA],
NL [auth RA],
NLA [auth YA],
NM [auth RA],
NMA [auth YA],
NN [auth RA],
NNA [auth YA],
NO [auth RA],
NOA [auth YA],
NP [auth RA],
NPA [auth YA],
NQ [auth RA],
NQA [auth YA],
NR [auth RA],
NRA [auth YA],
NS [auth RA],
NSA [auth YA],
NT [auth RA],
NTA [auth YA],
NU [auth RA],
NUA [auth YA],
NV [auth RA],
NVA [auth YA],
NW [auth RA],
NWA [auth YA],
NX [auth RA],
NXA [auth YA],
NY [auth RA],
NYA [auth YA],
NZ [auth RA],
NZA [auth YA],
OAA [auth RA],
OAB [auth YA],
OBA [auth RV],
OBB [auth YA],
OCA [auth XA],
OCB [auth YH],
OD [auth QA],
ODA [auth XA],
OE [auth QA],
OEA [auth XA],
OF [auth QA],
OFA [auth XA],
OG [auth QA],
OGA [auth XA],
OH [auth QA],
OHA [auth XA],
OI [auth QA],
OIA [auth XV],
OJ [auth QV],
OJA [auth YA],
OK [auth RA],
OKA [auth YA],
OL [auth RA],
OLA [auth YA],
OM [auth RA],
OMA [auth YA],
ON [auth RA],
ONA [auth YA],
OO [auth RA],
OOA [auth YA],
OP [auth RA],
OPA [auth YA],
OQ [auth RA],
OQA [auth YA],
OR [auth RA],
ORA [auth YA],
OS [auth RA],
OSA [auth YA],
OT [auth RA],
OTA [auth YA],
OU [auth RA],
OUA [auth YA],
OV [auth RA],
OVA [auth YA],
OW [auth RA],
OWA [auth YA],
OX [auth RA],
OXA [auth YA],
OY [auth RA],
OYA [auth YA],
OZ [auth RA],
OZA [auth YA],
PAA [auth RA],
PAB [auth YA],
PBA [auth RY],
PBB [auth YA],
PCA [auth XA],
PCB [auth YH],
PD [auth QA],
PDA [auth XA],
PE [auth QA],
PEA [auth XA],
PF [auth QA],
PFA [auth XA],
PG [auth QA],
PGA [auth XA],
PH [auth QA],
PHA [auth XA],
PI [auth QA],
PIA [auth XV],
PJ [auth RA],
PJA [auth YA],
PK [auth RA],
PKA [auth YA],
PL [auth RA],
PLA [auth YA],
PM [auth RA],
PMA [auth YA],
PN [auth RA],
PNA [auth YA],
PO [auth RA],
POA [auth YA],
PP [auth RA],
PPA [auth YA],
PQ [auth RA],
PQA [auth YA],
PR [auth RA],
PRA [auth YA],
PS [auth RA],
PSA [auth YA],
PT [auth RA],
PTA [auth YA],
PU [auth RA],
PUA [auth YA],
PV [auth RA],
PVA [auth YA],
PW [auth RA],
PWA [auth YA],
PX [auth RA],
PXA [auth YA],
PY [auth RA],
PYA [auth YA],
PZ [auth RA],
PZA [auth YA],
QAA [auth RA],
QAB [auth YA],
QBA [auth RY],
QBB [auth YA],
QCA [auth XA],
QCB [auth YN],
QD [auth QA],
QDA [auth XA],
QE [auth QA],
QEA [auth XA],
QF [auth QA],
QFA [auth XA],
QG [auth QA],
QGA [auth XA],
QH [auth QA],
QHA [auth XA],
QI [auth QA],
QIA [auth XV],
QJ [auth RA],
QJA [auth YA],
QK [auth RA],
QKA [auth YA],
QL [auth RA],
QLA [auth YA],
QM [auth RA],
QMA [auth YA],
QN [auth RA],
QNA [auth YA],
QO [auth RA],
QOA [auth YA],
QP [auth RA],
QPA [auth YA],
QQ [auth RA],
QQA [auth YA],
QR [auth RA],
QRA [auth YA],
QS [auth RA],
QSA [auth YA],
QT [auth RA],
QTA [auth YA],
QU [auth RA],
QUA [auth YA],
QV [auth RA],
QVA [auth YA],
QW [auth RA],
QWA [auth YA],
QX [auth RA],
QXA [auth YA],
QY [auth RA],
QYA [auth YA],
QZ [auth RA],
QZA [auth YA],
RAA [auth RA],
RAB [auth YA],
RBA [auth R0],
RBB [auth YA],
RCA [auth XA],
RCB [auth YO],
RD [auth QA],
RDA [auth XA],
RE [auth QA],
REA [auth XA],
RF [auth QA],
RFA [auth XA],
RG [auth QA],
RGA [auth XA],
RH [auth QA],
RHA [auth XA],
RI [auth QA],
RIA [auth XV],
RJ [auth RA],
RJA [auth YA],
RK [auth RA],
RKA [auth YA],
RL [auth RA],
RLA [auth YA],
RM [auth RA],
RMA [auth YA],
RN [auth RA],
RNA [auth YA],
RO [auth RA],
ROA [auth YA],
RP [auth RA],
RPA [auth YA],
RQ [auth RA],
RQA [auth YA],
RR [auth RA],
RRA [auth YA],
RS [auth RA],
RSA [auth YA],
RT [auth RA],
RTA [auth YA],
RU [auth RA],
RUA [auth YA],
RV [auth RA],
RVA [auth YA],
RW [auth RA],
RWA [auth YA],
RX [auth RA],
RXA [auth YA],
RY [auth RA],
RYA [auth YA],
RZ [auth RA],
RZA [auth YA],
SAA [auth RA],
SAB [auth YA],
SBA [auth R0],
SBB [auth YA],
SCA [auth XA],
SCB [auth YP],
SD [auth QA],
SDA [auth XA],
SE [auth QA],
SEA [auth XA],
SF [auth QA],
SFA [auth XA],
SG [auth QA],
SGA [auth XA],
SH [auth QA],
SHA [auth XA],
SI [auth QA],
SIA [auth YA],
SJ [auth RA],
SJA [auth YA],
SK [auth RA],
SKA [auth YA],
SL [auth RA],
SLA [auth YA],
SM [auth RA],
SMA [auth YA],
SN [auth RA],
SNA [auth YA],
SO [auth RA],
SOA [auth YA],
SP [auth RA],
SPA [auth YA],
SQ [auth RA],
SQA [auth YA],
SR [auth RA],
SRA [auth YA],
SS [auth RA],
SSA [auth YA],
ST [auth RA],
STA [auth YA],
SU [auth RA],
SUA [auth YA],
SV [auth RA],
SVA [auth YA],
SW [auth RA],
SWA [auth YA],
SX [auth RA],
SXA [auth YA],
SY [auth RA],
SYA [auth YA],
SZ [auth RA],
SZA [auth YA],
TAA [auth RA],
TAB [auth YA],
TBA [auth R2],
TBB [auth YA],
TCA [auth XA],
TCB [auth YP],
TD [auth QA],
TDA [auth XA],
TE [auth QA],
TEA [auth XA],
TF [auth QA],
TFA [auth XA],
TG [auth QA],
TGA [auth XA],
TH [auth QA],
THA [auth XA],
TI [auth QA],
TIA [auth YA],
TJ [auth RA],
TJA [auth YA],
TK [auth RA],
TKA [auth YA],
TL [auth RA],
TLA [auth YA],
TM [auth RA],
TMA [auth YA],
TN [auth RA],
TNA [auth YA],
TO [auth RA],
TOA [auth YA],
TP [auth RA],
TPA [auth YA],
TQ [auth RA],
TQA [auth YA],
TR [auth RA],
TRA [auth YA],
TS [auth RA],
TSA [auth YA],
TT [auth RA],
TTA [auth YA],
TU [auth RA],
TUA [auth YA],
TV [auth RA],
TVA [auth YA],
TW [auth RA],
TWA [auth YA],
TX [auth RA],
TXA [auth YA],
TY [auth RA],
TYA [auth YA],
TZ [auth RA],
TZA [auth YA],
UAA [auth RA],
UAB [auth YA],
UBA [auth R5],
UBB [auth YA],
UCA [auth XA],
UCB [auth YQ],
UD [auth QA],
UDA [auth XA],
UE [auth QA],
UEA [auth XA],
UF [auth QA],
UFA [auth XA],
UG [auth QA],
UGA [auth XA],
UH [auth QA],
UHA [auth XA],
UI [auth QA],
UIA [auth YA],
UJ [auth RA],
UJA [auth YA],
UK [auth RA],
UKA [auth YA],
UL [auth RA],
ULA [auth YA],
UM [auth RA],
UMA [auth YA],
UN [auth RA],
UNA [auth YA],
UO [auth RA],
UOA [auth YA],
UP [auth RA],
UPA [auth YA],
UQ [auth RA],
UQA [auth YA],
UR [auth RA],
URA [auth YA],
US [auth RA],
USA [auth YA],
UT [auth RA],
UTA [auth YA],
UU [auth RA],
UUA [auth YA],
UV [auth RA],
UVA [auth YA],
UW [auth RA],
UWA [auth YA],
UX [auth RA],
UXA [auth YA],
UY [auth RA],
UYA [auth YA],
UZ [auth RA],
UZA [auth YA],
VAA [auth RA],
VAB [auth YA],
VBA [auth R5],
VBB [auth YA],
VCA [auth XA],
VCB [auth YQ],
VD [auth QA],
VDA [auth XA],
VE [auth QA],
VEA [auth XA],
VF [auth QA],
VFA [auth XA],
VG [auth QA],
VGA [auth XA],
VH [auth QA],
VHA [auth XA],
VI [auth QA],
VIA [auth YA],
VJ [auth RA],
VJA [auth YA],
VK [auth RA],
VKA [auth YA],
VL [auth RA],
VLA [auth YA],
VM [auth RA],
VMA [auth YA],
VN [auth RA],
VNA [auth YA],
VO [auth RA],
VOA [auth YA],
VP [auth RA],
VPA [auth YA],
VQ [auth RA],
VQA [auth YA],
VR [auth RA],
VRA [auth YA],
VS [auth RA],
VSA [auth YA],
VT [auth RA],
VTA [auth YA],
VU [auth RA],
VUA [auth YA],
VV [auth RA],
VVA [auth YA],
VW [auth RA],
VWA [auth YA],
VX [auth RA],
VXA [auth YA],
VY [auth RA],
VYA [auth YA],
VZ [auth RA],
VZA [auth YA],
WAA [auth RA],
WAB [auth YA],
WBA [auth R5],
WBB [auth YA],
WCA [auth XA],
WCB [auth YR],
WD [auth QA],
WDA [auth XA],
WE [auth QA],
WEA [auth XA],
WF [auth QA],
WFA [auth XA],
WG [auth QA],
WGA [auth XA],
WH [auth QA],
WHA [auth XA],
WI [auth QA],
WIA [auth YA],
WJ [auth RA],
WJA [auth YA],
WK [auth RA],
WKA [auth YA],
WL [auth RA],
WLA [auth YA],
WM [auth RA],
WMA [auth YA],
WN [auth RA],
WNA [auth YA],
WO [auth RA],
WOA [auth YA],
WP [auth RA],
WPA [auth YA],
WQ [auth RA],
WQA [auth YA],
WR [auth RA],
WRA [auth YA],
WS [auth RA],
WSA [auth YA],
WT [auth RA],
WTA [auth YA],
WU [auth RA],
WUA [auth YA],
WV [auth RA],
WVA [auth YA],
WW [auth RA],
WWA [auth YA],
WX [auth RA],
WXA [auth YA],
WY [auth RA],
WYA [auth YA],
WZ [auth RA],
WZA [auth YA],
XAA [auth RA],
XAB [auth YA],
XBA [auth XA],
XBB [auth YA],
XCA [auth XA],
XCB [auth YU],
XD [auth QA],
XDA [auth XA],
XE [auth QA],
XEA [auth XA],
XF [auth QA],
XFA [auth XA],
XG [auth QA],
XGA [auth XA],
XH [auth QA],
XHA [auth XA],
XI [auth QA],
XIA [auth YA],
XJ [auth RA],
XJA [auth YA],
XK [auth RA],
XKA [auth YA],
XL [auth RA],
XLA [auth YA],
XM [auth RA],
XMA [auth YA],
XN [auth RA],
XNA [auth YA],
XO [auth RA],
XOA [auth YA],
XP [auth RA],
XPA [auth YA],
XQ [auth RA],
XQA [auth YA],
XR [auth RA],
XRA [auth YA],
XS [auth RA],
XSA [auth YA],
XT [auth RA],
XTA [auth YA],
XU [auth RA],
XUA [auth YA],
XV [auth RA],
XVA [auth YA],
XW [auth RA],
XWA [auth YA],
XX [auth RA],
XXA [auth YA],
XY [auth RA],
XYA [auth YA],
XZ [auth RA],
XZA [auth YA],
YAA [auth RB],
YAB [auth YA],
YBA [auth XA],
YBB [auth YA],
YCA [auth XA],
YCB [auth YV],
YD [auth QA],
YDA [auth XA],
YE [auth QA],
YEA [auth XA],
YF [auth QA],
YFA [auth XA],
YG [auth QA],
YGA [auth XA],
YH [auth QA],
YHA [auth XA],
YI [auth QA],
YIA [auth YA],
YJ [auth RA],
YJA [auth YA],
YK [auth RA],
YKA [auth YA],
YL [auth RA],
YLA [auth YA],
YM [auth RA],
YMA [auth YA],
YN [auth RA],
YNA [auth YA],
YO [auth RA],
YOA [auth YA],
YP [auth RA],
YPA [auth YA],
YQ [auth RA],
YQA [auth YA],
YR [auth RA],
YRA [auth YA],
YS [auth RA],
YSA [auth YA],
YT [auth RA],
YTA [auth YA],
YU [auth RA],
YUA [auth YA],
YV [auth RA],
YVA [auth YA],
YW [auth RA],
YWA [auth YA],
YX [auth RA],
YXA [auth YA],
YY [auth RA],
YYA [auth YA],
YZ [auth RA],
YZA [auth YA],
ZAA [auth RB],
ZAB [auth YA],
ZBA [auth XA],
ZBB [auth YA],
ZCA [auth XA],
ZCB [auth YW],
ZD [auth QA],
ZDA [auth XA],
ZE [auth QA],
ZEA [auth XA],
ZF [auth QA],
ZFA [auth XA],
ZG [auth QA],
ZGA [auth XA],
ZH [auth QA],
ZHA [auth XA],
ZI [auth QA],
ZIA [auth YA],
ZJ [auth RA],
ZJA [auth YA],
ZK [auth RA],
ZKA [auth YA],
ZL [auth RA],
ZLA [auth YA],
ZM [auth RA],
ZMA [auth YA],
ZN [auth RA],
ZNA [auth YA],
ZO [auth RA],
ZOA [auth YA],
ZP [auth RA],
ZPA [auth YA],
ZQ [auth RA],
ZQA [auth YA],
ZR [auth RA],
ZRA [auth YA],
ZS [auth RA],
ZSA [auth YA],
ZT [auth RA],
ZTA [auth YA],
ZU [auth RA],
ZUA [auth YA],
ZV [auth RA],
ZVA [auth YA],
ZW [auth RA],
ZWA [auth YA],
ZX [auth RA],
ZXA [auth YA],
ZY [auth RA],
ZYA [auth YA],
ZZ [auth RA],
ZZA [auth YA]
MAGNESIUM ION
Mg
JLVVSXFLKOJNIY-UHFFFAOYSA-N
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 3.10 Å
  • R-Value Free: 0.237 
  • R-Value Work: 0.203 
  • R-Value Observed: 0.205 
  • Space Group: P 21 21 21
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 214.199α = 90
b = 453.266β = 90
c = 609.87γ = 90
Software Package:
Software NamePurpose
PHENIXrefinement
XDSdata reduction
XSCALEdata scaling
PDB_EXTRACTdata extraction
PHENIXphasing

Structure Validation

View Full Validation Report



View more in-depth experimental data
Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2015-10-21
    Type: Initial release
  • Version 1.1: 2015-11-11
    Changes: Database references
  • Version 1.2: 2015-11-25
    Changes: Data collection
  • Version 1.3: 2016-07-20
    Changes: Data collection
  • Version 1.4: 2020-02-05
    Changes: Derived calculations
  • Version 1.5: 2023-09-27
    Changes: Data collection, Database references, Derived calculations, Refinement description