2W0A

CYP51 of M. tuberculosis bound to an inhibitor N-[(1S)-2-METHYL-1-(PYRIDIN-4-YLCARBAMOYL)PROPYL]CYCLOHEXANECARBOXAMIDE


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.529615% PEG 4000, 2% ISOPROPANOL, 0.1 M HEPES, PH=7.5, T=23 C
Crystal Properties
Matthews coefficientSolvent content
2.0940

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 44.745α = 90
b = 85.662β = 90
c = 110.949γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray110CCDMARRESEARCHSAGITTAL FOCUSING CRYSTAL AND VERTICALLY FOCUSING DOUBLE MIRROR2006-04-05MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 22-IDAPS22-ID

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
11.65093.80.0132.55.15370418.7
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.61.6677.70.323.43.9

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1X8V1.667.7348261537793.60.1930.1890.232RANDOM20.36
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]
2.15-1.17-0.97
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.453
r_dihedral_angle_4_deg16.507
r_dihedral_angle_3_deg13.271
r_sphericity_free5.78
r_dihedral_angle_1_deg5.603
r_scangle_it4.054
r_sphericity_bonded3.141
r_scbond_it2.888
r_rigid_bond_restr1.968
r_mcangle_it1.908
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.453
r_dihedral_angle_4_deg16.507
r_dihedral_angle_3_deg13.271
r_sphericity_free5.78
r_dihedral_angle_1_deg5.603
r_scangle_it4.054
r_sphericity_bonded3.141
r_scbond_it2.888
r_rigid_bond_restr1.968
r_mcangle_it1.908
r_angle_refined_deg1.449
r_mcbond_it1.199
r_chiral_restr0.095
r_bond_refined_d0.013
r_gen_planes_refined0.008
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3361
Nucleic Acid Atoms
Solvent Atoms285
Heterogen Atoms65

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
MOLREPphasing