Experiment: 6VJI

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	40 mM hepes pH 7.5, 50 mM sodium succinate, 1% propylene glycol, 1 mM TCEP, 14% PEG 3350 and cryoprotected with increase to 20% PEG 3350 and 30% glucose

Crystal Properties
Matthews coefficient	Solvent content
2.6	52.73

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 67.887	α = 90
b = 67.887	β = 90
c = 149.13	γ = 120

Symmetry
Space Group	P 32

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 300 mm CCD	mirrors	2014-07-03	M	SINGLE WAVELENGTH
3	1	x-ray	100	CCD	MARMOSAIC 300 mm CCD	mirrors	2015-02-11	M	SINGLE WAVELENGTH
4	1	x-ray	100	CCD	MARMOSAIC 300 mm CCD	mirrors	2015-10-16	M	SINGLE WAVELENGTH
6	1	x-ray	100	PIXEL	DECTRIS PILATUS3 6M	mirrors	2016-06-30	M	SINGLE WAVELENGTH
2	1	x-ray	100	CCD	MARMOSAIC 300 mm CCD	mirrors	2015-02-11	M	SINGLE WAVELENGTH
5	1	x-ray	100	PIXEL	DECTRIS PILATUS3 6M	mirrors	2016-06-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-B	1.281	APS	23-ID-B
3	SYNCHROTRON	APS BEAMLINE 23-ID-B	1.771	APS	23-ID-B
4	SYNCHROTRON	APS BEAMLINE 23-ID-B	0.9794	APS	23-ID-B
6	SYNCHROTRON	APS BEAMLINE 23-ID-D	0.979	APS	23-ID-D
2	SYNCHROTRON	APS BEAMLINE 23-ID-B	1.039	APS	23-ID-B
5	SYNCHROTRON	APS BEAMLINE 23-ID-D	1.033	APS	23-ID-D

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
4	2.539	59.154	99.9	0.124	0.13	0.039	0.996	18.8	11		50608

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)
4	2.54	2.68	99.9		3.394	3.761	1.213	0.468	0.9	9

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	MIRAS	THROUGHOUT	2.54	37.96	1.92	50608	4926	99.84	0.2527	0.2503	0.2749	98.1896

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]

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3797
Nucleic Acid Atoms
Solvent Atoms	6
Heterogen Atoms	2

Software

Software
Software Name	Purpose
PHENIX	refinement
XDS	data reduction
Aimless	data scaling
SHARP	phasing
SOLOMON	phasing
PDB_EXTRACT	data extraction

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.