Experiment: 2GSM

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.3	277	PEG-400, pH 6.3, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
3.93	68.68

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 125.02	α = 90
b = 131.639	β = 90
c = 176.802	γ = 90

Symmetry
Space Group	P 21 21 21

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	MARRESEARCH		2005-10-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 5ID-B	1	APS	5ID-B

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	20	96.12	0.06	14.8	4.5	192300	184839

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	2.051	97.4		0.399	3.8	4.4	13648

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2	20	192300	184839	3780	96.12	0.21393	0.21393	0.21355	0.23242	RANDOM	36.504

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]
-2.4			0.18		2.22

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.691
r_scangle_it	2.332
r_scbond_it	1.503
r_angle_refined_deg	1.253
r_mcangle_it	0.941
r_mcbond_it	0.499
r_symmetry_vdw_refined	0.229
r_nbd_refined	0.208
r_metal_ion_refined	0.158
r_xyhbond_nbd_refined	0.137

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.691
r_scangle_it	2.332
r_scbond_it	1.503
r_angle_refined_deg	1.253
r_mcangle_it	0.941
r_mcbond_it	0.499
r_symmetry_vdw_refined	0.229
r_nbd_refined	0.208
r_metal_ion_refined	0.158
r_xyhbond_nbd_refined	0.137
r_chiral_restr	0.095
r_symmetry_hbond_refined	0.063
r_bond_refined_d	0.013
r_gen_planes_refined	0.005

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	12463
Nucleic Acid Atoms
Solvent Atoms	503
Heterogen Atoms	678

Software

Software
Software Name	Purpose
REFMAC	refinement
MAR345	data collection
XDS	data scaling
PHASER	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.