3CY0

Crystal structure of cytochrome P450 CYP121 S237A mutant from Mycobacterium tuberculosis


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP72772M ammonium sulphate, pH 7, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.6753.98

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 77.83α = 90
b = 77.83β = 90
c = 264.672γ = 120
Symmetry
Space GroupP 65 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 2102007-05-05MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-30.96ESRFID14-3

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
11.967.4299.83650336503

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 (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT1N401.967.423650336503195999.820.203660.202120.23249RANDOM19.18
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_deg28.759
r_dihedral_angle_4_deg15.828
r_dihedral_angle_3_deg13.564
r_dihedral_angle_1_deg5.567
r_scangle_it2.943
r_scbond_it1.885
r_angle_other_deg1.509
r_angle_refined_deg1.493
r_mcangle_it1.263
r_mcbond_it0.806
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.759
r_dihedral_angle_4_deg15.828
r_dihedral_angle_3_deg13.564
r_dihedral_angle_1_deg5.567
r_scangle_it2.943
r_scbond_it1.885
r_angle_other_deg1.509
r_angle_refined_deg1.493
r_mcangle_it1.263
r_mcbond_it0.806
r_symmetry_vdw_other0.225
r_nbd_refined0.216
r_mcbond_other0.199
r_nbd_other0.188
r_nbtor_refined0.172
r_xyhbond_nbd_refined0.127
r_symmetry_vdw_refined0.126
r_symmetry_hbond_refined0.11
r_chiral_restr0.088
r_nbtor_other0.086
r_bond_refined_d0.015
r_gen_planes_refined0.006
r_bond_other_d0.001
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 Atoms197
Heterogen Atoms58

Software

Software
Software NamePurpose
REFMACrefinement
ADSCdata collection
MOSFLMdata reduction
SCALEPACKdata scaling
REFMACphasing