2VRL

Structure of human MAO B in complex with benzylhydrazine


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
112% PEG4000 100MM ADA PH 6.5 70MM LITHIUM SULPHATE
Crystal Properties
Matthews coefficientSolvent content
2.755.25

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 132.377α = 90
b = 223.909β = 90
c = 87.307γ = 90
Symmetry
Space GroupC 2 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-1ESRFID14-1

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
12.43092.10.085.3468942

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT2.41545475120691.80.1870.1860.234RANDOM20.97
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]
1.69-0.28-1.41
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.279
r_dihedral_angle_4_deg16.507
r_dihedral_angle_3_deg15.071
r_dihedral_angle_1_deg5.96
r_scangle_it3.027
r_scbond_it1.899
r_angle_refined_deg1.289
r_mcangle_it1.15
r_mcbond_it0.745
r_nbtor_refined0.299
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.279
r_dihedral_angle_4_deg16.507
r_dihedral_angle_3_deg15.071
r_dihedral_angle_1_deg5.96
r_scangle_it3.027
r_scbond_it1.899
r_angle_refined_deg1.289
r_mcangle_it1.15
r_mcbond_it0.745
r_nbtor_refined0.299
r_symmetry_vdw_refined0.296
r_symmetry_hbond_refined0.285
r_nbd_refined0.197
r_xyhbond_nbd_refined0.123
r_chiral_restr0.083
r_bond_refined_d0.012
r_gen_planes_refined0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7911
Nucleic Acid Atoms
Solvent Atoms288
Heterogen Atoms120

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling