3DGI

Crystal structure of F87A/T268A mutant of CYP BM3


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1BU7PDB entry 1BU7

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP8.527712% PEG 8000, 100mM Tris-HCl pH 8.5, 200mM MgCl2, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.5752.19

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 58.934α = 90
b = 146.625β = 97.36
c = 63.515γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IVMirrors2007-05-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU MICROMAX-0071.54178

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
11.955089.80.08115.13.9699736997329.2
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)
1.952.0248.20.6371.42.5

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)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 1BU71.9540.366641466413350789.760.179140.176970.22043RANDOM32.888
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]
-0.58-0.25-0.661.18
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.229
r_dihedral_angle_4_deg16.612
r_dihedral_angle_3_deg15.598
r_dihedral_angle_1_deg6.054
r_scangle_it3.511
r_scbond_it2.174
r_angle_refined_deg1.455
r_mcangle_it1.425
r_angle_other_deg0.951
r_mcbond_it0.781
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.229
r_dihedral_angle_4_deg16.612
r_dihedral_angle_3_deg15.598
r_dihedral_angle_1_deg6.054
r_scangle_it3.511
r_scbond_it2.174
r_angle_refined_deg1.455
r_mcangle_it1.425
r_angle_other_deg0.951
r_mcbond_it0.781
r_mcbond_other0.182
r_chiral_restr0.093
r_bond_refined_d0.015
r_gen_planes_refined0.006
r_bond_other_d0.001
r_gen_planes_other0.001
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7139
Nucleic Acid Atoms
Solvent Atoms508
Heterogen Atoms94

Software

Software
Software NamePurpose
REFMACrefinement
CrystalCleardata collection
HKL-2000data reduction
HKL-2000data scaling
MOLREPphasing