4L54

Structure of cytochrome P450 OleT, ligand-free


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP8.52770.2 M magnesium chloride 0.1 M Tris, 25% w/v PEG 2K MME, VAPOR DIFFUSION, SITTING DROP, temperature 277K, pH 8.5
Crystal Properties
Matthews coefficientSolvent content
2.2645.56

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 59.71α = 90
b = 59.71β = 90
c = 245.52γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2012-02-06MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I04-10.976DiamondI04-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12.3411001958019580

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 (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT2.341195801958010201000.200340.200340.197380.25596RANDOM20.545
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]
-0.08-0.080.17
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.995
r_dihedral_angle_4_deg21.206
r_dihedral_angle_3_deg16.116
r_dihedral_angle_1_deg6.099
r_scangle_it4.306
r_scbond_it2.612
r_mcangle_it1.578
r_angle_refined_deg1.561
r_angle_other_deg0.946
r_mcbond_it0.814
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.995
r_dihedral_angle_4_deg21.206
r_dihedral_angle_3_deg16.116
r_dihedral_angle_1_deg6.099
r_scangle_it4.306
r_scbond_it2.612
r_mcangle_it1.578
r_angle_refined_deg1.561
r_angle_other_deg0.946
r_mcbond_it0.814
r_mcbond_other0.195
r_chiral_restr0.098
r_bond_refined_d0.018
r_gen_planes_refined0.007
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 Atoms3382
Nucleic Acid Atoms
Solvent Atoms93
Heterogen Atoms43

Software

Software
Software NamePurpose
ADSCdata collection
PHASERphasing
REFMACrefinement
XDSdata reduction
XDSdata scaling