3EKD

Crystal structure of the A264M heme domain of cytochrome P450 BM3


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6293Magnesiumsulphate and PEG, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.8657

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 63.769α = 90
b = 125.171β = 90
c = 153.943γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 2102006-01-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-11.0ESRFID14-1

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
12.52099.370.06216.24092340923

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 (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2IJ32.5204092340923217999.370.218530.218530.216730.25197RANDOM29.123
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]
0.410.85-1.26
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.782
r_dihedral_angle_3_deg17.112
r_dihedral_angle_4_deg16.441
r_dihedral_angle_1_deg6.657
r_scangle_it2.95
r_scbond_it2.054
r_angle_refined_deg2.002
r_mcangle_it1.308
r_angle_other_deg1.265
r_mcbond_it1.054
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.782
r_dihedral_angle_3_deg17.112
r_dihedral_angle_4_deg16.441
r_dihedral_angle_1_deg6.657
r_scangle_it2.95
r_scbond_it2.054
r_angle_refined_deg2.002
r_mcangle_it1.308
r_angle_other_deg1.265
r_mcbond_it1.054
r_nbd_refined0.213
r_symmetry_vdw_other0.213
r_nbd_other0.184
r_nbtor_refined0.165
r_mcbond_other0.158
r_xyhbond_nbd_refined0.139
r_chiral_restr0.105
r_nbtor_other0.082
r_symmetry_vdw_refined0.078
r_symmetry_hbond_refined0.037
r_bond_refined_d0.026
r_gen_planes_refined0.006
r_bond_other_d0.001
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
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 Atoms7247
Nucleic Acid Atoms
Solvent Atoms172
Heterogen Atoms104

Software

Software
Software NamePurpose
ADSCdata collection
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling