4KQ8

Structure of Recombinant Human Cytochrome P450 Aromatase


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION7.4277Crystallized from 24%-30% PEG4000, 0.5 M NaCl, 0.05M Tris-HCl and vapor diffused in sealed 24-well sitting drop plates. Crystals appeared after 1-6 week of initial set-up and continued to grow for an additional 2 to 6 weeks after first appearance, pH 7.4, VAPOR DIFFUSION, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
6.179.82

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 140.821α = 90
b = 140.821β = 90
c = 116.477γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152009-12-18MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 19-ID0.979APS19-ID

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
13.29121.9597.80.09316.83.6201531909698.8

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 DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT3.29501909619096103697.760.217350.215740.2482RANDOM90.468
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]
2.131.062.13-3.19
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.651
r_dihedral_angle_3_deg20.759
r_dihedral_angle_4_deg15.496
r_dihedral_angle_1_deg5.944
r_scangle_it1.623
r_angle_refined_deg1.273
r_mcangle_it0.916
r_scbond_it0.891
r_mcbond_it0.484
r_chiral_restr0.09
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.651
r_dihedral_angle_3_deg20.759
r_dihedral_angle_4_deg15.496
r_dihedral_angle_1_deg5.944
r_scangle_it1.623
r_angle_refined_deg1.273
r_mcangle_it0.916
r_scbond_it0.891
r_mcbond_it0.484
r_chiral_restr0.09
r_bond_refined_d0.009
r_gen_planes_refined0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
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_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3658
Nucleic Acid Atoms
Solvent Atoms2
Heterogen Atoms69

Software

Software
Software NamePurpose
ADSCdata collection
REFMACrefinement
HKL-3000data reduction
HKL-3000data scaling