5I7H

Mycobacterium tuberculosis CysM in complex with the Urea-scaffold inhibitor 6 [3-(3-(4-Bromophenyl)ureido)benzoic acid]


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP2930.1 M MES pH 6.0, 0.2 M MgCl2, 25% (W/Vol) PEG6000
Crystal Properties
Matthews coefficientSolvent content
2.5251.2

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 64.591α = 94.33
b = 76.089β = 108.32
c = 80.716γ = 107.66
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6Mmirrors2014-10-16MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONBESSY BEAMLINE 14.10.91843BESSY14.1

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
12.5775.2597.90.1584.42428141.7
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)
12.572.6692.60.5231.72

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 REPLACEMENTTHROUGHOUT3DKI2.5775.2540602217698.30.204450.201180.26527RANDOM32.716
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]
-1.84-0.38-0.120.55-1.221.74
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.508
r_dihedral_angle_4_deg18.996
r_dihedral_angle_3_deg16.756
r_dihedral_angle_1_deg6.367
r_long_range_B_refined5.758
r_long_range_B_other5.758
r_scangle_other2.952
r_mcangle_it2.718
r_mcangle_other2.718
r_scbond_it1.807
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.508
r_dihedral_angle_4_deg18.996
r_dihedral_angle_3_deg16.756
r_dihedral_angle_1_deg6.367
r_long_range_B_refined5.758
r_long_range_B_other5.758
r_scangle_other2.952
r_mcangle_it2.718
r_mcangle_other2.718
r_scbond_it1.807
r_scbond_other1.807
r_mcbond_it1.676
r_mcbond_other1.676
r_angle_refined_deg1.54
r_angle_other_deg0.836
r_chiral_restr0.079
r_bond_refined_d0.011
r_gen_planes_refined0.006
r_bond_other_d0.002
r_gen_planes_other0.001
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms8771
Nucleic Acid Atoms
Solvent Atoms263
Heterogen Atoms81

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
MOLREPphasing