5P9P

humanized rat COMT in complex with 5,6-bis(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
2.2445

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 49.722α = 90
b = 54.617β = 90
c = 81.35γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELPSI PILATUS 6M2011-01-27MSINGLE 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)Rrim I (All)CC (Half)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
11.1242.42990.0660.0720.99913.096.0584554-315.069
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.121.1591.20.8350.9420.6681.63

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 model1.1242.4272077378288.90.14380.14280.1636RANDOM11.955
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]
0.090.45-0.53
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.163
r_dihedral_angle_4_deg18.81
r_dihedral_angle_3_deg12.705
r_sphericity_free11.707
r_dihedral_angle_1_deg5.283
r_rigid_bond_restr4.088
r_sphericity_bonded4.039
r_angle_refined_deg1.896
r_angle_other_deg1.178
r_chiral_restr0.122
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.163
r_dihedral_angle_4_deg18.81
r_dihedral_angle_3_deg12.705
r_sphericity_free11.707
r_dihedral_angle_1_deg5.283
r_rigid_bond_restr4.088
r_sphericity_bonded4.039
r_angle_refined_deg1.896
r_angle_other_deg1.178
r_chiral_restr0.122
r_bond_refined_d0.019
r_gen_planes_refined0.01
r_bond_other_d0.005
r_gen_planes_other0.003
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1673
Nucleic Acid Atoms
Solvent Atoms291
Heterogen Atoms88

Software

Software
Software NamePurpose
XSCALEdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
XDSdata reduction
PHASERphasing