5IUT

STRUCTURE OF P450 2B4 F202W MUTANT


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP5.529120% PEG 4000, 0.1M CITRATE, 10% 2- PROPANOL, PH 5.5, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 291K
Crystal Properties
Matthews coefficientSolvent content
3.3363.04

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 91.165α = 90
b = 91.165β = 90
c = 151.137γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 325 mm CCD2014-03-25MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL11-10.98SSRLBL11-1

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
12.3339.03970.1187.36.730766
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)
12.332.4170.40.461.43.8

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 REPLACEMENTTHROUGHOUT3MVR2.342028912153797.40.2180.2160.265RANDOM39.83
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]
0.30.150.3-0.44
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.979
r_dihedral_angle_4_deg16.561
r_dihedral_angle_3_deg13.209
r_dihedral_angle_1_deg5.191
r_scangle_it1.733
r_angle_other_deg1.027
r_angle_refined_deg1.009
r_scbond_it0.969
r_mcangle_it0.895
r_mcbond_it0.472
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.979
r_dihedral_angle_4_deg16.561
r_dihedral_angle_3_deg13.209
r_dihedral_angle_1_deg5.191
r_scangle_it1.733
r_angle_other_deg1.027
r_angle_refined_deg1.009
r_scbond_it0.969
r_mcangle_it0.895
r_mcbond_it0.472
r_chiral_restr0.055
r_mcbond_other0.054
r_bond_refined_d0.007
r_bond_other_d0.003
r_gen_planes_refined0.003
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_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 Atoms3651
Nucleic Acid Atoms
Solvent Atoms179
Heterogen Atoms70

Software

Software
Software NamePurpose
autoXDSdata reduction
SCALAdata scaling
PHASERphasing
REFMACrefinement