Experiment: 6VZF

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		295	90 mM LiNaK, 0.1 M Buffer system 4 pH 6.5 (MOPSO + Bis Tris), 50% v/v precipitant mix 6 (25% w/v PEG 4000, 40% w/v 1,2,6-hexanetriol)

Crystal Properties
Matthews coefficient	Solvent content
4.71	73.91

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 103.105	α = 90
b = 103.105	β = 90
c = 37.52	γ = 120

Symmetry
Space Group	P 31 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	80	PIXEL	DECTRIS PILATUS3 6M		2018-11-02	M	SINGLE WAVELENGTH
2	1	x-ray	80	PIXEL	DECTRIS EIGER X 16M		2018-10-11	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 24-ID-C	0.979100	APS	24-ID-C
2	SYNCHROTRON	NSLS-II BEAMLINE 17-ID-2	0.979344	NSLS-II	17-ID-2

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	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	2.03	44.65	99.9	0.107	0.109	0.024	0.999	16.7	20.2		15063

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	2.03	2.08	100		1.852	1.901	0.427	0.661		19.5

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	2.03	34.61	14270	781	99.93	0.2273	0.2263	0.2459	RANDOM	88

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]
-0.15	-0.08		-0.15		0.5

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.674
r_dihedral_angle_4_deg	29.307
r_dihedral_angle_3_deg	20.935
r_dihedral_angle_1_deg	4.723
r_angle_refined_deg	1.719
r_angle_other_deg	1.284
r_chiral_restr	0.099
r_bond_refined_d	0.012
r_gen_planes_refined	0.009
r_gen_planes_other	0.002

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.674
r_dihedral_angle_4_deg	29.307
r_dihedral_angle_3_deg	20.935
r_dihedral_angle_1_deg	4.723
r_angle_refined_deg	1.719
r_angle_other_deg	1.284
r_chiral_restr	0.099
r_bond_refined_d	0.012
r_gen_planes_refined	0.009
r_gen_planes_other	0.002
r_bond_other_d	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	706
Nucleic Acid Atoms
Solvent Atoms	23
Heterogen Atoms	5

Software

Software
Software Name	Purpose
REFMAC	refinement
XDS	data reduction
Aimless	data scaling
PDB_EXTRACT	data extraction
AutoSol	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.