Experiment: 2GRV

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	20-24% PEG 4000, 8-16% 2-propanol, 0.1M sodium citrate, 10mM DTT, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
3.91	68.51

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 188.572	α = 90
b = 312.035	β = 90
c = 104.145	γ = 90

Symmetry
Space Group	C 2 2 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	ADSC QUANTUM 315		2004-08-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 14-BM-C		APS	14-BM-C

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	2.4	158.11	97.1	0.081	17.9	3.8		115857

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)
	2.4	2.49	93		0.577	2.1	3	10998

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	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	MIR	THROUGHOUT	2.4	100	112319	3473	96.61	0.21684	0.2159	0.247	RANDOM	59.308

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]
-2.83			3.43		-0.61

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.738
r_dihedral_angle_4_deg	17.728
r_dihedral_angle_3_deg	13.212
r_dihedral_angle_1_deg	4.999
r_scangle_it	3.246
r_scbond_it	2.092
r_mcangle_it	1.354
r_angle_refined_deg	1.037
r_mcbond_it	0.736
r_nbtor_refined	0.298

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.738
r_dihedral_angle_4_deg	17.728
r_dihedral_angle_3_deg	13.212
r_dihedral_angle_1_deg	4.999
r_scangle_it	3.246
r_scbond_it	2.092
r_mcangle_it	1.354
r_angle_refined_deg	1.037
r_mcbond_it	0.736
r_nbtor_refined	0.298
r_symmetry_vdw_refined	0.201
r_symmetry_hbond_refined	0.19
r_nbd_refined	0.182
r_xyhbond_nbd_refined	0.122
r_chiral_restr	0.064
r_bond_refined_d	0.008
r_gen_planes_refined	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	11479
Nucleic Acid Atoms
Solvent Atoms	536
Heterogen Atoms

Software

Software
Software Name	Purpose
REFMAC	refinement
ADSC	data collection
DENZO	data reduction
SCALEPACK	data scaling
MLPHARE	phasing
DM	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.