4KF0

Structure of the A82F P450 BM3 heme domain


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP627720% PEG 3000, pH 6, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.6453.35

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 59.13α = 90
b = 147.15β = 97.54
c = 64.02γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42011-02-24MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I030.95120DiamondI03

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
11.456499.940.078178525178525
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)
11.451.50.355

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT1.4563.47178525178524944299.940.14620.144520.17844RANDOM16.06
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]
-0.12-0.15-0.020.11
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.583
r_dihedral_angle_4_deg14.168
r_dihedral_angle_3_deg12.184
r_scangle_it7.548
r_dihedral_angle_1_deg6.243
r_scbond_it5.331
r_mcangle_it3.47
r_mcbond_it2.465
r_rigid_bond_restr2.364
r_angle_refined_deg2.077
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.583
r_dihedral_angle_4_deg14.168
r_dihedral_angle_3_deg12.184
r_scangle_it7.548
r_dihedral_angle_1_deg6.243
r_scbond_it5.331
r_mcangle_it3.47
r_mcbond_it2.465
r_rigid_bond_restr2.364
r_angle_refined_deg2.077
r_angle_other_deg1.139
r_mcbond_other0.928
r_chiral_restr0.145
r_bond_refined_d0.025
r_gen_planes_refined0.012
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_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7165
Nucleic Acid Atoms
Solvent Atoms1036
Heterogen Atoms86

Software

Software
Software NamePurpose
ADSCdata collection
PHASERphasing
REFMACrefinement
XDSdata reduction
XDSdata scaling