Experiment: 2XGJ

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		IN HOUSE SE-MET MAD STRUCTURE

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6		PROTEIN WAS CRYSTALLISED IN 50 MM MES PH 6.0, 200 MM AMMONIUM ACETATE, 20 % (W/V) PEG3350. 15% ETHYLENE GLYCOL WAS USED AS A CRYOPROTECTANT.

Crystal Properties
Matthews coefficient	Solvent content
3.2	64

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 100.11	α = 90
b = 126.019	β = 99.21
c = 102.272	γ = 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	298	PIXEL	DECTRIS PILATUS 6M	DYNAMICALLY BENDABLE MIRROR, MERIDIONAL - VERTICAL	2009-11-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA		SLS	X10SA

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	2.9	53.4	99.7	0.11	11.3	5.5		55417		2	53.84

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	2.9	3.06	100		0.54	3.9	5.4

Refinement

Statistics
Diffraction ID	Structure Solution Method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	IN HOUSE SE-MET MAD STRUCTURE	2.9	53.453	1.35	55391	2806	99.54	0.203	0.2005	0.2	0.2474	0.25	51.2

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]
-0.2091		2.288	2.5094		-2.3003

RMS Deviations
Key	Refinement Restraint Deviation
f_dihedral_angle_d	15.704
f_angle_d	0.623
f_chiral_restr	0.041
f_bond_d	0.002
f_plane_restr	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	13537
Nucleic Acid Atoms	217
Solvent Atoms	81
Heterogen Atoms	54

Software

Software
Software Name	Purpose
PHENIX	refinement
XDS	data reduction
SCALA	data scaling

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.