5P9T

humanized rat catechol O-methyltransferase in complex with 6-(4-fluorophenyl)-8-hydroxy-3H-quinazolin-4-one


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
otherINHOUSE MODEL

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP9295AMMONIUM SULPHATE, CHES, PH 9
Crystal Properties
Matthews coefficientSolvent content
2.2344.92

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 49.733α = 90
b = 54.549β = 90
c = 81.316γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELPSI PILATUS 6M2010-04-23MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SA1.000000SLSX10SA

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)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
11.2445.397.10.0616.836.7661500-317.31
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.241.2780.50.7452.65

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 REPLACEMENTTHROUGHOUTINHOUSE MODEL1.2445.343268231672.10.1450.1430.186RANDOM12.83
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]
0.140.78-0.91
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.33
r_dihedral_angle_4_deg18.095
r_sphericity_free14.334
r_dihedral_angle_3_deg13.421
r_rigid_bond_restr9.259
r_sphericity_bonded6.32
r_dihedral_angle_1_deg5.422
r_angle_refined_deg2.359
r_angle_other_deg1.544
r_chiral_restr0.174
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.33
r_dihedral_angle_4_deg18.095
r_sphericity_free14.334
r_dihedral_angle_3_deg13.421
r_rigid_bond_restr9.259
r_sphericity_bonded6.32
r_dihedral_angle_1_deg5.422
r_angle_refined_deg2.359
r_angle_other_deg1.544
r_chiral_restr0.174
r_bond_refined_d0.03
r_gen_planes_refined0.014
r_gen_planes_other0.005
r_bond_other_d0.001
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_mcbond_it
r_mcbond_other
r_mcangle_it
r_mcangle_other
r_scbond_it
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1673
Nucleic Acid Atoms
Solvent Atoms242
Heterogen Atoms73

Software

Software
Software NamePurpose
REFMACrefinement
XSCALEdata scaling
PDB_EXTRACTdata extraction
XDSdata reduction
PHASERphasing