5P90

humanized rat catechol O-methyltransferase in complex with 5-(4-fluorophenyl)-2,3-dihydroxy-N-[(E)-5-pyrrolo[3,2-c]pyridin-1-ylpent-3-enyl]benzamide at 1.24A


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
2.2244.54

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 49.83α = 90
b = 54.141β = 90
c = 81.199γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELPSI PILATUS 6M2010-02-13MSINGLE 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
11.2445.0597.90.0390.0450.99918.114.1561703-316.364
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)
11.241.2782.60.2980.3540.8993.38

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 model1.2445.0557543306896.150.12130.120.1467RANDOM11.75
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]
0.320.14-0.46
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.873
r_rigid_bond_restr15.734
r_dihedral_angle_4_deg15.732
r_dihedral_angle_3_deg12.44
r_sphericity_free11.748
r_sphericity_bonded6.303
r_dihedral_angle_1_deg5.219
r_angle_refined_deg1.856
r_angle_other_deg1.417
r_mcbond_it0.141
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.873
r_rigid_bond_restr15.734
r_dihedral_angle_4_deg15.732
r_dihedral_angle_3_deg12.44
r_sphericity_free11.748
r_sphericity_bonded6.303
r_dihedral_angle_1_deg5.219
r_angle_refined_deg1.856
r_angle_other_deg1.417
r_mcbond_it0.141
r_mcbond_other0.11
r_chiral_restr0.106
r_bond_refined_d0.016
r_gen_planes_refined0.009
r_gen_planes_other0.003
r_bond_other_d0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1677
Nucleic Acid Atoms
Solvent Atoms277
Heterogen Atoms74

Software

Software
Software NamePurpose
XSCALEdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
XDSdata reduction
PHASERphasing