Experiment: 5JCV

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7	289	0.2 M lithium sulfate, 2 M ammonium sulfate, 0.1 M Tris-Cl

Crystal Properties
Matthews coefficient	Solvent content
3.32	62.97

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 70.155	α = 90
b = 70.155	β = 90
c = 224.471	γ = 90

Symmetry
Space Group	I 41 2 2

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		2015-12-18	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)	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	2.23	33.6	99.2	0.087	36.4	10.9		14055

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	2.23	2.27	100		0.89	2.88	10.8

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	2.23	33.6	13369	683	99.18	0.2087	0.2066	0.2487	RANDOM	65.891

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]
0.21			0.21		-0.41

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.775
r_dihedral_angle_3_deg	16.21
r_dihedral_angle_4_deg	10.264
r_dihedral_angle_1_deg	7.014
r_mcangle_it	4.645
r_mcbond_it	3.178
r_mcbond_other	3.177
r_angle_refined_deg	1.56
r_angle_other_deg	0.795
r_chiral_restr	0.099

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.775
r_dihedral_angle_3_deg	16.21
r_dihedral_angle_4_deg	10.264
r_dihedral_angle_1_deg	7.014
r_mcangle_it	4.645
r_mcbond_it	3.178
r_mcbond_other	3.177
r_angle_refined_deg	1.56
r_angle_other_deg	0.795
r_chiral_restr	0.099
r_bond_refined_d	0.013
r_gen_planes_refined	0.006
r_bond_other_d	0.001
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1452
Nucleic Acid Atoms
Solvent Atoms	22
Heterogen Atoms	6

Software

Software
Software Name	Purpose
SBC-Collect	data collection
REFMAC	refinement
PHENIX	refinement
PDB_EXTRACT	data extraction
HKL-3000	data reduction
HKL-3000	data scaling
HKL-3000	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 R01GM133198.