1Q5E

Substrate-free Cytochrome P450epoK


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelOtherpolyalanine model of P450eryF

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.4296PEG 5000 MME, lithium sulfate, MES, pH 6.4, VAPOR DIFFUSION, SITTING DROP, temperature 23K
Crystal Properties
Matthews coefficientSolvent content
2.5952.57

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 61.52α = 90
b = 61.52β = 90
c = 256.73γ = 90
Symmetry
Space GroupP 43 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152002-09-27MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 8.2.21.1ALS8.2.2

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
12.655091.70.07713984-3
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)
2.652.6894.90.3962.7

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 REPLACEMENTTHROUGHOUTImidazole bound cytochrome P450epoK2.65501370512565141991.680.24060.240460.233680.29923RANDOM70.181
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]
1.071.07-2.14
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg4.439
r_scangle_it3.525
r_mcangle_it3.311
r_scbond_it2.313
r_mcbond_it2.002
r_angle_refined_deg1.561
r_symmetry_vdw_refined0.359
r_nbd_refined0.297
r_symmetry_hbond_refined0.296
r_xyhbond_nbd_refined0.257
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg4.439
r_scangle_it3.525
r_mcangle_it3.311
r_scbond_it2.313
r_mcbond_it2.002
r_angle_refined_deg1.561
r_symmetry_vdw_refined0.359
r_nbd_refined0.297
r_symmetry_hbond_refined0.296
r_xyhbond_nbd_refined0.257
r_chiral_restr0.091
r_bond_refined_d0.016
r_gen_planes_refined0.006
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3182
Nucleic Acid Atoms
Solvent Atoms89
Heterogen Atoms43

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling
MOLREPphasing