3CNI

Crystal structure of a domain of a putative ABC type-2 transporter from Thermotoga maritima MSB8

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	273	0.1M Na Hepes, 0.2M CaCl2, 28% PEG 400, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 273K

Crystal Properties
Matthews coefficient	Solvent content
2.56	51.93

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 65.598	α = 90
b = 65.598	β = 90
c = 141.192	γ = 120

Symmetry
Space Group	P 64 2 2

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	APS-1	Mirror	2008-02-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-BM	0.97934	APS	19-BM

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	2.3	56.8	99.6	0.05	0.05	65.696	13.4		8587		-3	64.88

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.3	2.34	99.2		0.713	0.713	3.4	10.6

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	SAD	THROUGHOUT	2.3	56.8	8537	403	99.44	0.205	0.204	0.227	RANDOM	51.47

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
-1.22	-0.61		-1.22		1.84

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.287
r_dihedral_angle_4_deg	19.184
r_dihedral_angle_3_deg	16.375
r_dihedral_angle_1_deg	6.99
r_scangle_it	4.221
r_scbond_it	2.579
r_angle_refined_deg	1.802
r_mcangle_it	1.655
r_angle_other_deg	1.517
r_mcbond_it	0.91

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.287
r_dihedral_angle_4_deg	19.184
r_dihedral_angle_3_deg	16.375
r_dihedral_angle_1_deg	6.99
r_scangle_it	4.221
r_scbond_it	2.579
r_angle_refined_deg	1.802
r_mcangle_it	1.655
r_angle_other_deg	1.517
r_mcbond_it	0.91
r_mcbond_other	0.211
r_chiral_restr	0.092
r_bond_refined_d	0.022
r_gen_planes_refined	0.009
r_gen_planes_other	0.003
r_bond_other_d	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1092
Nucleic Acid Atoms
Solvent Atoms	31
Heterogen Atoms	2

Software

Software
Software Name	Purpose
HKL-3000	phasing
MLPHARE	phasing
DM	model building
SHELXD	phasing
ARP/wARP	model building
SHELXE	model building
RESOLVE	model building
Coot	model building
CCP4	model building
REFMAC	refinement
HKL-3000	data reduction
HKL-2000	data scaling
DM	phasing
RESOLVE	phasing
CCP4	phasing

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.