8OVS | pdb_00008ovs

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4MIX

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	100mM HEPES pH 7.5, 500mM sodium acetate, 50mM cadmium sulfate

Crystal Properties
Matthews coefficient	Solvent content
2.76	55.39

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS PILATUS 6M		2017-11-13	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID23-1	1.0000	ESRF	ID23-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rpim I (All)	CC (Half)	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	1.12	47.13	92.7	0.132	0.023	0.999	18	30.3		213705

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.12	1.22			2.038	0.479	0.39	1.7	18.4

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 (All)	R-Work (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	FREE R-VALUE	1.123	47.13	213699	10763	76.61	0.154	0.1533	0.18	0.1685	0.2	17.643

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]
-8.967		-0.612	13.568		-4.601

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.982
r_dihedral_angle_other_3_deg	18.238
r_dihedral_angle_4_deg	17.08
r_dihedral_angle_3_deg	11.238
r_dihedral_angle_1_deg	5.678
r_lrange_it	2.748
r_lrange_other	2.046
r_angle_other_deg	1.231
r_angle_refined_deg	1.196
r_mcangle_it	1.157

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.982
r_dihedral_angle_other_3_deg	18.238
r_dihedral_angle_4_deg	17.08
r_dihedral_angle_3_deg	11.238
r_dihedral_angle_1_deg	5.678
r_lrange_it	2.748
r_lrange_other	2.046
r_angle_other_deg	1.231
r_angle_refined_deg	1.196
r_mcangle_it	1.157
r_mcangle_other	1.156
r_scangle_it	1.146
r_scangle_other	1.146
r_scbond_it	1.036
r_scbond_other	0.96
r_mcbond_it	0.832
r_mcbond_other	0.829
r_rigid_bond_restr	0.714
r_nbd_refined	0.184
r_symmetry_nbd_other	0.167
r_nbtor_refined	0.159
r_symmetry_nbd_refined	0.143
r_nbd_other	0.12
r_metal_ion_refined	0.117
r_xyhbond_nbd_refined	0.104
r_symmetry_xyhbond_nbd_refined	0.094
r_symmetry_nbtor_other	0.075
r_symmetry_xyhbond_nbd_other	0.058
r_symmetry_metal_ion_refined	0.058
r_chiral_restr	0.055
r_bond_other_d	0.01
r_bond_refined_d	0.006
r_gen_planes_refined	0.004
r_gen_planes_other	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4369
Nucleic Acid Atoms
Solvent Atoms	871
Heterogen Atoms	132