Experiment: 3OAY

X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficient	Solvent content
3.27	62.43

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 77.905	�� = 90
b = 93.258	�� = 90
c = 169.602	�� = 90

Symmetry
Space Group	P 21 21 21

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray						M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 5.0.3		ALS	5.0.3

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.95	30					81352

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	1.95	30	81125	4103	89.49	0.1838	0.1818	0.2226	RANDOM	47.66

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]
2.28			0.9		-3.19

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.287
r_dihedral_angle_4_deg	21.319
r_dihedral_angle_3_deg	15.594
r_dihedral_angle_1_deg	6.628
r_scangle_it	3.433
r_scbond_it	2.279
r_angle_refined_deg	1.582
r_mcangle_it	1.293
r_mcbond_it	0.71
r_chiral_restr	0.12

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.287
r_dihedral_angle_4_deg	21.319
r_dihedral_angle_3_deg	15.594
r_dihedral_angle_1_deg	6.628
r_scangle_it	3.433
r_scbond_it	2.279
r_angle_refined_deg	1.582
r_mcangle_it	1.293
r_mcbond_it	0.71
r_chiral_restr	0.12
r_bond_refined_d	0.015
r_gen_planes_refined	0.008

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	6526
Nucleic Acid Atoms
Solvent Atoms	565
Heterogen Atoms	38

Software

Software
Software Name	Purpose
REFMAC	refinement
PDB_EXTRACT	data extraction

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.