Experiment: 5VIQ

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4XTQ

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293	0.16 M MgCl2, 0.08 M Tris-HCl pH 8.5, 20% w/v PEG 3350, 3.2% 2,2,2-trifluoroethanol

Crystal Properties
Matthews coefficient	Solvent content
1.79	31.25

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 36.266	�� = 90
b = 52.86	�� = 92.7
c = 64.625	�� = 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	MARMOSAIC 225 mm CCD		2016-12-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 22-BM	1.0	APS	22-BM

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	1.34	27.54	99.6	0.055	0.065	0.033	15.4	3.6		55190

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	1.34	1.39	97.6		0.517	0.62	0.336	0.829		3.2

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	4XTQ	1.34	27.54	53465	1701	99.37	0.1373	0.1357	0.1877	RANDOM	23.532

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]
1.57		-2.43	-1.28		-0.18

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.648
r_sphericity_free	21.01
r_dihedral_angle_4_deg	20.151
r_dihedral_angle_3_deg	14.799
r_sphericity_bonded	13.257
r_rigid_bond_restr	8.78
r_dihedral_angle_1_deg	6.78
r_angle_refined_deg	2.348
r_angle_other_deg	1.509
r_chiral_restr	0.136

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.648
r_sphericity_free	21.01
r_dihedral_angle_4_deg	20.151
r_dihedral_angle_3_deg	14.799
r_sphericity_bonded	13.257
r_rigid_bond_restr	8.78
r_dihedral_angle_1_deg	6.78
r_angle_refined_deg	2.348
r_angle_other_deg	1.509
r_chiral_restr	0.136
r_bond_refined_d	0.023
r_gen_planes_other	0.016
r_gen_planes_refined	0.014
r_bond_other_d	0.009

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2303
Nucleic Acid Atoms
Solvent Atoms	285
Heterogen Atoms	43

Software

Software
Software Name	Purpose
SCALEPACK	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
DENZO	data reduction
MOLREP	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 R01GM157729.