Experiment: 2GJ7

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.9-1.1 M sodium malonate, 0.1 M Hepes or 0.1 M MES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
5.71	78.47

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 174.726	α = 90
b = 174.726	β = 90
c = 315.997	γ = 90

Symmetry
Space Group	P 43 21 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	IMAGE PLATE	MAR scanner 345 mm plate		2002-05-16	M	SINGLE WAVELENGTH
2	1	x-ray	100	CCD	MARMOSAIC 325 mm CCD		2005-05-25	M	SINGLE WAVELENGTH
3	1	x-ray	100	CCD	MARMOSAIC 325 mm CCD		2005-07-06	M	SINGLE WAVELENGTH
4	1	x-ray	100	CCD	MARMOSAIC 325 mm CCD		2005-07-06	M	SINGLE WAVELENGTH
5	1	x-ray	100	CCD	MARMOSAIC 325 mm CCD		2005-07-06	M	SINGLE WAVELENGTH
1,2,3,4,5	1

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL9-1	0.9537	SSRL	BL9-1
2	SYNCHROTRON	SSRL BEAMLINE BL9-2	1.1048	SSRL	BL9-2
3	SYNCHROTRON	SSRL BEAMLINE BL9-2	1.0717	SSRL	BL9-2
4	SYNCHROTRON	SSRL BEAMLINE BL9-2	1.0060	SSRL	BL9-2
5	SYNCHROTRON	SSRL BEAMLINE BL9-2	1.2140	SSRL	BL9-2

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
1,2,3,4,5	5	36	99.7	0.106	21.3	11.2	21938	21931		1

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)
1,2,3,4,5	5	5.27	100		0.708	4.2	10.6

Refinement

Statistics
Diffraction ID	Structure Solution Method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	MR, MIRAS	5	36	21931

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	5956
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms	192

Software

Software
Software Name	Purpose
PHASER	phasing
SOLVE	phasing
PDB_EXTRACT	data extraction
Blu-Ice	data collection
DENZO	data reduction
SCALEPACK	data scaling
CCP4	data scaling

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.