Experiment: 1K9T

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.2	291	0.75M CITRATE-NA AND 20%(V/V) METHANOL, pH 7.20, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
3.35	63

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 199.853	α = 90
b = 131.907	β = 90
c = 59.539	γ = 90

Symmetry
Space Group	C 2 2 21

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	MAR CCD 165 mm		2000-09-28	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE X13		EMBL/DESY, HAMBURG	X13

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	1.8	20	100	0.0391	18.22	4.3	73268	73268

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.8	1.85	100

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1EDQ	1.8	20	73268	73268	3687	100	0.189	0.189	0.18	0.221	RANDOM	23.736

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]

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	24.2
p_staggered_tor	13.8
p_scangle_it	3.55
p_planar_tor	3.3
p_scbond_it	2.562
p_mcangle_it	1.758
p_mcbond_it	1.3
p_multtor_nbd	0.255
p_singtor_nbd	0.179
p_chiral_restr	0.116

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	24.2
p_staggered_tor	13.8
p_scangle_it	3.55
p_planar_tor	3.3
p_scbond_it	2.562
p_mcangle_it	1.758
p_mcbond_it	1.3
p_multtor_nbd	0.255
p_singtor_nbd	0.179
p_chiral_restr	0.116
p_planar_d	0.027
p_angle_d	0.023
p_bond_d	0.013

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4117
Nucleic Acid Atoms
Solvent Atoms	761
Heterogen Atoms	57

Software

Software
Software Name	Purpose
XDS	data scaling
DENZO	data reduction
SCALEPACK	data scaling
AMoRE	phasing
REFMAC	refinement
XDS	data reduction

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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.