Experiment: 2OVB

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2OV8	PDB ENTRY 2OV8

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.5	295	0.1M Bis-Tris pH5.5,0.2M Ammonium Sulfate, 22% PEG 3350, vapor diffusion, hanging drop, temperature 295K
2

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 88.733	α = 90
b = 88.733	β = 90
c = 169.691	γ = 120

Symmetry
Space Group	P 61 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	mirrors	2005-10-02	M	SINGLE WAVELENGTH
2	1	x-ray						M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X29A	1.1	NSLS	X29A

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	2.61	50	99.3	0.051	22.4	10.5		12609

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	2.61	2.7	93.4		0.325		6.4	1143

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 2OV8	2.61	76.92	12554	612	99.32	0.23	0.228	0.269	RANDOM	56.929

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]
-0.79	-0.39		-0.79		1.18

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.249
r_dihedral_angle_4_deg	25.249
r_dihedral_angle_3_deg	16.434
r_dihedral_angle_1_deg	5.381
r_scangle_it	2.192
r_scbond_it	1.36
r_angle_refined_deg	1.193
r_mcangle_it	1.058
r_mcbond_it	0.674
r_nbtor_refined	0.302

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.249
r_dihedral_angle_4_deg	25.249
r_dihedral_angle_3_deg	16.434
r_dihedral_angle_1_deg	5.381
r_scangle_it	2.192
r_scbond_it	1.36
r_angle_refined_deg	1.193
r_mcangle_it	1.058
r_mcbond_it	0.674
r_nbtor_refined	0.302
r_nbd_refined	0.211
r_symmetry_vdw_refined	0.196
r_xyhbond_nbd_refined	0.152
r_symmetry_hbond_refined	0.142
r_chiral_restr	0.078
r_bond_refined_d	0.01
r_gen_planes_refined	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1898
Nucleic Acid Atoms
Solvent Atoms	33
Heterogen Atoms	15

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
MOLREP	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
HKL-2000	data reduction

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.