5M0O

Crystal structure of cytochrome P450 OleT H85Q in complex with arachidonic acid


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2770.2 M ammonium acetate, 0.1 M Bis Tris, 25% w/v PEG 3350, pH 5.5
Crystal Properties
Matthews coefficientSolvent content
2.3647.91

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 48.928α = 90
b = 115.494β = 90
c = 163.247γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 6M2014-05-04MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I04-10.92DiamondI04-1

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
11.825.599.70.05111.46.181942
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)
11.81.8399.60.6812.65.2

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 DIFFRACTIONTHROUGHOUT1.825.581942423099.370.182690.180760.21996RANDOM27.351
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]
0.030.05-0.08
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.397
r_dihedral_angle_4_deg16.48
r_dihedral_angle_3_deg14.435
r_dihedral_angle_1_deg5.859
r_angle_refined_deg1.875
r_angle_other_deg1.284
r_chiral_restr0.143
r_bond_refined_d0.019
r_gen_planes_refined0.012
r_gen_planes_other0.011
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.397
r_dihedral_angle_4_deg16.48
r_dihedral_angle_3_deg14.435
r_dihedral_angle_1_deg5.859
r_angle_refined_deg1.875
r_angle_other_deg1.284
r_chiral_restr0.143
r_bond_refined_d0.019
r_gen_planes_refined0.012
r_gen_planes_other0.011
r_bond_other_d0.006
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_mcbond_it
r_mcbond_other
r_mcangle_it
r_mcangle_other
r_scbond_it
r_scbond_other
r_scangle_it
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 Atoms6756
Nucleic Acid Atoms
Solvent Atoms550
Heterogen Atoms135

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
xia2data scaling