Experiment: 4H2G

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	8.5	292	1.8 M magnesium sulfate, 0.1 M Tris-HCl , pH 8.5, VAPOR DIFFUSION, temperature 292K

Crystal Properties
Matthews coefficient	Solvent content
2.5	50.86

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 67.1	�� = 90
b = 131	�� = 90
c = 66.01	�� = 90

Symmetry
Space Group	P 21 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	CCD	RAYONIX MX-225		2009-07-29	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	BESSY BEAMLINE 14.2	0.91841	BESSY	14.2

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.55	29.34					84660

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1.55	29.18	84653	83411	1241	99.43	0.12929	0.12852	0.17961	RANDOM	19.744

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]
1.64			0.46		-2.11

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	79.927
r_dihedral_angle_2_deg	38.198
r_sphericity_bonded	35.325
r_dihedral_angle_4_deg	17.407
r_dihedral_angle_3_deg	12.888
r_dihedral_angle_1_deg	8.318
r_rigid_bond_restr	5.147
r_angle_refined_deg	1.996
r_chiral_restr	0.151
r_bond_refined_d	0.022

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	79.927
r_dihedral_angle_2_deg	38.198
r_sphericity_bonded	35.325
r_dihedral_angle_4_deg	17.407
r_dihedral_angle_3_deg	12.888
r_dihedral_angle_1_deg	8.318
r_rigid_bond_restr	5.147
r_angle_refined_deg	1.996
r_chiral_restr	0.151
r_bond_refined_d	0.022
r_gen_planes_refined	0.013
r_bond_other_d
r_angle_other_deg

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4078
Nucleic Acid Atoms
Solvent Atoms	776
Heterogen Atoms	23

Software

Software
Software Name	Purpose
REFMAC	refinement

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.