Experiment: 4WX6

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		298	0.2M Na citrate, 20% w/v PEG3350, 5 mg/ml protein, 2 mM inhibitor

Crystal Properties
Matthews coefficient	Solvent content
2	38.41

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 41.733	�� = 90
b = 41.733	�� = 90
c = 193.552	�� = 120

Symmetry
Space Group	P 32

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		2013-05-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA	1.0	SLS	X10SA

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	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	2.15	36.15	86.3	0.054	0.062	15.86	3.66		17707		-3	27.206

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.15	2.21	59.4		0.27	0.328	2.65

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	MOLECULAR REPLACEMENT	THROUGHOUT	2.15	36.14	15394	817	79	0.2139	0.2101	0.2857	RANDOM	36.819

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]
11.95			11.95		-23.9

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.51
r_dihedral_angle_4_deg	19.965
r_dihedral_angle_3_deg	19.164
r_dihedral_angle_1_deg	8.146
r_mcangle_it	4.732
r_scbond_it	3.768
r_mcbond_it	3.362
r_angle_refined_deg	2.051
r_chiral_restr	0.129
r_bond_refined_d	0.015

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.51
r_dihedral_angle_4_deg	19.965
r_dihedral_angle_3_deg	19.164
r_dihedral_angle_1_deg	8.146
r_mcangle_it	4.732
r_scbond_it	3.768
r_mcbond_it	3.362
r_angle_refined_deg	2.051
r_chiral_restr	0.129
r_bond_refined_d	0.015
r_gen_planes_refined	0.01

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3394
Nucleic Acid Atoms
Solvent Atoms	28
Heterogen Atoms	68

Software

Software
Software Name	Purpose
XDS	data reduction
REFMAC	refinement
PDB_EXTRACT	data extraction
XSCALE	data scaling
PHASER	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.