Experiment: 2OWQ

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.25	295	1.5 M ammonium sulfate, 12% glycerol, 0.1M Hepes, pH 7.25, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
2.68	54.18

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 85.197	α = 90
b = 85.197	β = 90
c = 139.725	γ = 120

Symmetry
Space Group	P 32 2 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	RIGAKU RAXIS IV	Osmic Mirrors	2005-10-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200	1.5418

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	2.4	19.96	98.6	0.061	0.061	11	2.68	23203	23203	1	1	35

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	2.4	2.48	99.5		0.299	0.299	3.4	2.65

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	SIRAS	THROUGHOUT	2.4	19.27	23150	21956	1194	98.44	0.2436	0.2436	0.2407	0.2995	RANDOM	27.54

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]
-0.06	-0.03		-0.06		0.08

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.082
r_dihedral_angle_4_deg	16.18
r_dihedral_angle_3_deg	15.974
r_dihedral_angle_1_deg	6.044
r_angle_refined_deg	1.127
r_scangle_it	0.832
r_scbond_it	0.509
r_mcangle_it	0.463
r_nbtor_refined	0.304
r_mcbond_it	0.265

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.082
r_dihedral_angle_4_deg	16.18
r_dihedral_angle_3_deg	15.974
r_dihedral_angle_1_deg	6.044
r_angle_refined_deg	1.127
r_scangle_it	0.832
r_scbond_it	0.509
r_mcangle_it	0.463
r_nbtor_refined	0.304
r_mcbond_it	0.265
r_symmetry_vdw_refined	0.242
r_symmetry_hbond_refined	0.239
r_nbd_refined	0.198
r_xyhbond_nbd_refined	0.135
r_chiral_restr	0.08
r_bond_refined_d	0.008
r_gen_planes_refined	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3514
Nucleic Acid Atoms
Solvent Atoms	146
Heterogen Atoms	45

Software

Software
Software Name	Purpose
REFMAC	refinement
StructureStudio	data collection
d*TREK	data reduction
d*TREK	data scaling
SHELXS	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.