3CXZ

Crystal structure of cytochrome P450 CYP121 R386L mutant from M. tuberculosis


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP72782 M ammonium sulphate, pH 7, VAPOR DIFFUSION, SITTING DROP, temperature 278K
Crystal Properties
Matthews coefficientSolvent content
2.6453.47

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 77.438α = 90
b = 77.438β = 90
c = 264.275γ = 120
Symmetry
Space GroupP 65 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 2702006-05-05MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-30.96ESRFID14-3

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)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
11.08201000.087174111174111

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 SYNTHESISTHROUGHOUT1N401.0819.9317411117411191991000.147110.147110.145980.16855RANDOM9.234
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]
-0.02-0.01-0.020.04
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.517
r_dihedral_angle_4_deg14.553
r_dihedral_angle_3_deg11.635
r_dihedral_angle_1_deg5.396
r_sphericity_free4.585
r_scangle_it2.879
r_sphericity_bonded2.815
r_scbond_it1.995
r_angle_other_deg1.703
r_mcangle_it1.595
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.517
r_dihedral_angle_4_deg14.553
r_dihedral_angle_3_deg11.635
r_dihedral_angle_1_deg5.396
r_sphericity_free4.585
r_scangle_it2.879
r_sphericity_bonded2.815
r_scbond_it1.995
r_angle_other_deg1.703
r_mcangle_it1.595
r_angle_refined_deg1.411
r_mcbond_it1.108
r_rigid_bond_restr0.968
r_mcbond_other0.52
r_nbd_refined0.231
r_symmetry_vdw_other0.221
r_nbd_other0.19
r_nbtor_refined0.176
r_symmetry_vdw_refined0.151
r_xyhbond_nbd_refined0.136
r_symmetry_hbond_refined0.117
r_nbtor_other0.089
r_chiral_restr0.085
r_bond_refined_d0.01
r_gen_planes_refined0.007
r_bond_other_d0.004
r_gen_planes_other0.002
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
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2977
Nucleic Acid Atoms
Solvent Atoms897
Heterogen Atoms58

Software

Software
Software NamePurpose
REFMACrefinement
ADSCdata collection
DENZOdata reduction
SCALEPACKdata scaling
REFMACphasing