2Z5Y

Crystal Structure of Human Monoamine Oxidase A (G110A) with Harmine


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP52771.6M AMMONIUM SULFATE, 100mM CITRIC ACID, pH 5.00, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
3.4664.49

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 135.547α = 90
b = 217.364β = 90
c = 54.804γ = 90
Symmetry
Space GroupC 2 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDBruker DIP-60402006-07-12MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSPRING-8 BEAMLINE BL44XU0.9SPring-8BL44XU

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
12.1649.5771.40.0797.12.8873803161424.258
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)
2.162.2521.50.311.51.41454

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 REPLACEMENTTHROUGHOUTPDB ENTRY 1O5W2.1744.2430004160872.60.195920.193360.24358RANDOM36.594
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]
-0.11-0.040.15
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.432
r_dihedral_angle_4_deg20.338
r_dihedral_angle_3_deg18.153
r_dihedral_angle_1_deg6.678
r_scangle_it4.027
r_scbond_it2.625
r_angle_refined_deg1.812
r_mcangle_it1.667
r_mcbond_it0.973
r_nbtor_refined0.32
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.432
r_dihedral_angle_4_deg20.338
r_dihedral_angle_3_deg18.153
r_dihedral_angle_1_deg6.678
r_scangle_it4.027
r_scbond_it2.625
r_angle_refined_deg1.812
r_mcangle_it1.667
r_mcbond_it0.973
r_nbtor_refined0.32
r_symmetry_vdw_refined0.279
r_symmetry_hbond_refined0.247
r_nbd_refined0.229
r_xyhbond_nbd_refined0.162
r_chiral_restr0.122
r_bond_refined_d0.019
r_gen_planes_refined0.008
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4101
Nucleic Acid Atoms
Solvent Atoms199
Heterogen Atoms97

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing