3CY1

Crystal structure of the cytochrome P450 CYP121 S279A mutant from M. tuberculosis


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP72772 M ammonium sulphate, pH 7, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.6553.59

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 77.67α = 90
b = 77.67β = 90
c = 263.503γ = 120
Symmetry
Space GroupP 65 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 2102007-10-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-20.96ESRFID14-2

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
11.75301004278842788

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 DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT1N401.7530.02427884278822741000.185910.185910.184570.21096RANDOM21.355
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]
0.670.340.67-1.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.149
r_dihedral_angle_4_deg15.222
r_dihedral_angle_3_deg12.827
r_dihedral_angle_1_deg5.568
r_scangle_it2.989
r_scbond_it1.996
r_angle_other_deg1.502
r_angle_refined_deg1.477
r_mcangle_it1.228
r_mcbond_it0.778
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.149
r_dihedral_angle_4_deg15.222
r_dihedral_angle_3_deg12.827
r_dihedral_angle_1_deg5.568
r_scangle_it2.989
r_scbond_it1.996
r_angle_other_deg1.502
r_angle_refined_deg1.477
r_mcangle_it1.228
r_mcbond_it0.778
r_symmetry_vdw_other0.263
r_nbd_refined0.233
r_mcbond_other0.233
r_nbd_other0.194
r_nbtor_refined0.182
r_xyhbond_nbd_refined0.159
r_symmetry_vdw_refined0.152
r_symmetry_hbond_refined0.093
r_chiral_restr0.089
r_nbtor_other0.087
r_bond_refined_d0.014
r_gen_planes_refined0.007
r_bond_other_d0.002
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
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 Atoms2979
Nucleic Acid Atoms
Solvent Atoms415
Heterogen Atoms58

Software

Software
Software NamePurpose
REFMACrefinement
ADSCdata collection
DENZOdata reduction
SCALEPACKdata scaling
REFMACphasing