2F9Q

Crystal Structure of Human Cytochrome P450 2D6


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1LIQUID DIFFUSION5.62931.5M ammonium sulphate, 0.1M sodium citrate, 0.2M potassium sodium tartrate, pH 5.6, LIQUID DIFFUSION, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.5150.96

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 145.066α = 90
b = 155.495β = 90
c = 95.801γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCD2004-12-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-10.9538ESRFID23-1

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
13106909411139448
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
133.1190.7

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT3.0021063943837837160189.580.231980.231980.22970.28607RANDOM57.121
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]
2.50.13-2.63
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.941
r_dihedral_angle_3_deg22.112
r_dihedral_angle_4_deg19.994
r_dihedral_angle_1_deg7.778
r_scangle_it2.11
r_angle_refined_deg1.647
r_scbond_it1.244
r_mcangle_it0.741
r_mcbond_it0.435
r_symmetry_hbond_refined0.366
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.941
r_dihedral_angle_3_deg22.112
r_dihedral_angle_4_deg19.994
r_dihedral_angle_1_deg7.778
r_scangle_it2.11
r_angle_refined_deg1.647
r_scbond_it1.244
r_mcangle_it0.741
r_mcbond_it0.435
r_symmetry_hbond_refined0.366
r_symmetry_vdw_refined0.336
r_nbtor_refined0.323
r_nbd_refined0.249
r_xyhbond_nbd_refined0.192
r_chiral_restr0.109
r_bond_refined_d0.016
r_gen_planes_refined0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
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 Atoms14228
Nucleic Acid Atoms
Solvent Atoms11
Heterogen Atoms182

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
PHASERphasing
REFMACrefinement