Experiment: 4OQC

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3L8W

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8.5	291	PROTEIN AT 20 MG/ML IN 50 MM TRIS-ACETATE BUFFER, 0.3 M SODIUM AZIDE, PH 8.5 PRECIPITATING AGENT: PEG8000 18% IN TRIS BUFFER, BATCH METHOD, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.81	56.85

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 78.77	�� = 90
b = 94.85	�� = 90
c = 104.34	�� = 90

Symmetry
Space Group	I 2 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	PIXEL	DECTRIS PILATUS 6M	BENT MIRROR	2014-01-29	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-1		ESRF	ID23-1

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	1.3	15	93.3	0.077	22.7	4.3		89456

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.3	1.32	94.8		0.223	3.2	4.8

Refinement

Statistics
Diffraction ID	Structure Solution Method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	FOURIER SYNTHESIS	3L8W	1.3	10	89504	89456		93.3	0.188	0.188

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]

Coordinate Error
Structure Solution Method	Refinement High Resolution	Refinement Low Resolution
5	2260	2610.5

RMS Deviations
Key	Refinement Restraint Deviation
s_angle_d	0.076
s_non_zero_chiral_vol	0.071
s_zero_chiral_vol	0.06
s_anti_bump_dis_restr	0.053
s_similar_adp_cmpnt	0.051
s_from_restr_planes	0.0301
s_bond_d	0.03
s_similar_dist
s_rigid_bond_adp_cmpnt
s_approx_iso_adps

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2362
Nucleic Acid Atoms
Solvent Atoms	242
Heterogen Atoms	7

Software

Software
Software Name	Purpose
ADSC	data collection
SHELX	model building
SHELXL-97	refinement
XDS	data reduction
SCALA	data scaling
TRUNCATE	data scaling
SHELX	phasing

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 R01GM157729.