Experiment: 4Z7X

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	9.5	277	37.1 PEG 8000, 0.04 M sodium iodide, 0.15 M CAPSO buffer

Crystal Properties
Matthews coefficient	Solvent content
1.97	37.57

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 46.88	α = 90
b = 66.86	β = 90
c = 256.169	γ = 90

Symmetry
Space Group	C 2 2 21

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	ADSC QUANTUM 315r		2014-08-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 19-ID	0.9792	APS	19-ID

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim 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	1.55	38.4	99.9	0.1	0.109	0.043	9.1	6.3	59458	59458

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.55	1.58	98.4		0.606	0.696	0.332	0.714		4.1	2938

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	SAD	THROUGHOUT	1.55	38.4	56424	2954	99.7	0.1267	0.1239	0.1799	RANDOM	21.32

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]
0.56			-0.02		-0.54

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.821
r_sphericity_free	34.141
r_dihedral_angle_4_deg	22.685
r_sphericity_bonded	13.785
r_dihedral_angle_3_deg	13.549
r_dihedral_angle_1_deg	5.425
r_mcangle_it	3.782
r_rigid_bond_restr	3.048
r_mcbond_it	2.98
r_mcbond_other	2.979

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.821
r_sphericity_free	34.141
r_dihedral_angle_4_deg	22.685
r_sphericity_bonded	13.785
r_dihedral_angle_3_deg	13.549
r_dihedral_angle_1_deg	5.425
r_mcangle_it	3.782
r_rigid_bond_restr	3.048
r_mcbond_it	2.98
r_mcbond_other	2.979
r_angle_refined_deg	1.61
r_angle_other_deg	0.885
r_chiral_restr	0.102
r_bond_refined_d	0.013
r_gen_planes_refined	0.007
r_bond_other_d	0.001
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3175
Nucleic Acid Atoms
Solvent Atoms	451
Heterogen Atoms	30

Software

Software
Software Name	Purpose
HKL-3000	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
HKL-3000	data reduction
HKL-3000	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.