Experiment: 2AWX

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.2M Sodium acetate, 0.1M Tris-HCl, 30% PEG4000, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
1.91	35.51

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 32.3	α = 90
b = 52.43	β = 102.72
c = 52.92	γ = 90

Symmetry
Space Group	P 1 21 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	CCD	MARRESEARCH		2005-03-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-3	0.931	ESRF	ID14-3

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	95	0.069	14.49		38640	38640

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)
	1.8	1.91	97.3	89.7	0.465	3.04

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	MOLECULAR REPLACEMENT	THROUGHOUT	1.8	19.74	15752	15752	788	100	0.191	0.191	0.188	0.254	RANDOM	18.909

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]
0.99		0.89	-0.16		-0.44

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.981
r_dihedral_angle_3_deg	12.542
r_dihedral_angle_1_deg	5.832
r_scangle_it	3.401
r_scbond_it	2.115
r_mcangle_it	1.341
r_angle_refined_deg	1.298
r_mcbond_it	0.814
r_nbtor_refined	0.303
r_symmetry_vdw_refined	0.212

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.981
r_dihedral_angle_3_deg	12.542
r_dihedral_angle_1_deg	5.832
r_scangle_it	3.401
r_scbond_it	2.115
r_mcangle_it	1.341
r_angle_refined_deg	1.298
r_mcbond_it	0.814
r_nbtor_refined	0.303
r_symmetry_vdw_refined	0.212
r_nbd_refined	0.206
r_symmetry_hbond_refined	0.194
r_xyhbond_nbd_refined	0.138
r_chiral_restr	0.085
r_bond_refined_d	0.012
r_gen_planes_refined	0.005

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1321
Nucleic Acid Atoms
Solvent Atoms	222
Heterogen Atoms	21

Software

Software
Software Name	Purpose
XSCALE	data scaling
MOLREP	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
ProDC	data collection
XDS	data scaling

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.