4ICT

Substrate and reaction specificity of Mycobacterium tuberculosis cytochrome P450 CYP121


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.5277Ammonium sulfate, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.6854.08

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 77.808α = 90
b = 77.808β = 90
c = 264.085γ = 120
Symmetry
Space GroupP 65 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMAR CCD 130 mm2010-07-31MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID130.8726ESRFID13

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
11.867.4299.80.1526.64487911

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT1.831.4642581226099.630.180160.177630.22846RANDOM24.924
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]
0.170.080.17-0.25
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.664
r_dihedral_angle_4_deg14.642
r_dihedral_angle_3_deg12.92
r_dihedral_angle_1_deg5.068
r_rigid_bond_restr3.376
r_scbond_it3.139
r_scangle_it2.993
r_sphericity_free2.754
r_sphericity_bonded2.021
r_angle_refined_deg1.196
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.664
r_dihedral_angle_4_deg14.642
r_dihedral_angle_3_deg12.92
r_dihedral_angle_1_deg5.068
r_rigid_bond_restr3.376
r_scbond_it3.139
r_scangle_it2.993
r_sphericity_free2.754
r_sphericity_bonded2.021
r_angle_refined_deg1.196
r_mcangle_it1.055
r_mcbond_it0.701
r_nbtor_refined0.301
r_nbd_refined0.196
r_symmetry_vdw_refined0.141
r_symmetry_hbond_refined0.14
r_xyhbond_nbd_refined0.13
r_chiral_restr0.08
r_bond_refined_d0.01
r_gen_planes_refined0.004
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
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3031
Nucleic Acid Atoms
Solvent Atoms588
Heterogen Atoms86

Software

Software
Software NamePurpose
ADSCdata collection
FFTmodel building
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
FFTphasing