X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 6OVX 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP729519% PEG400, 0.1 M Hepes, 7.0, 0.2 M CaCl2.
Crystal Properties
Matthews coefficientSolvent content
2.8757.15

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 124.679α = 90
b = 124.679β = 90
c = 107.359γ = 90
Symmetry
Space GroupP 4 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDRAYONIX MX300-HS2017-11-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 22-ID1.0APS22-ID

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rpim I (All)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
12.655099.90.160.06615.47.124728
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rpim I (All)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.652.71000.8090.3297.3

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT6OVX2.673523344129699.840.183320.180750.22848RANDOM41.359
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]
-2.54-2.545.08
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.897
r_dihedral_angle_4_deg17.668
r_dihedral_angle_3_deg15.359
r_long_range_B_refined7.014
r_long_range_B_other7.004
r_dihedral_angle_1_deg6.535
r_scangle_other5.098
r_mcangle_it3.972
r_mcangle_other3.972
r_scbond_it3.083
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.897
r_dihedral_angle_4_deg17.668
r_dihedral_angle_3_deg15.359
r_long_range_B_refined7.014
r_long_range_B_other7.004
r_dihedral_angle_1_deg6.535
r_scangle_other5.098
r_mcangle_it3.972
r_mcangle_other3.972
r_scbond_it3.083
r_scbond_other3.082
r_mcbond_it2.447
r_mcbond_other2.44
r_angle_refined_deg1.451
r_angle_other_deg1.212
r_chiral_restr0.059
r_bond_refined_d0.006
r_gen_planes_refined0.005
r_bond_other_d0.002
r_gen_planes_other0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4750
Nucleic Acid Atoms
Solvent Atoms112
Heterogen Atoms114

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing