5OYO

Crystal structure of BlaC from Mycobacterium tuberculosis


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2930.1 M sodium acetate pH 5.0, 25% PEG1500
Crystal Properties
Matthews coefficientSolvent content
2.0640.36

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 39.589α = 104.29
b = 41.417β = 90.07
c = 76.523γ = 90.67
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 2M2015-10-31MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE MASSIF-10.96773ESRFMASSIF-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rpim I (All)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
11.9340.1394.20.090.0746.82.233346
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rpim I (All)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.93281.40.5860.5721.32

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 REPLACEMENTTHROUGHOUT2GDN2.140.1325143131796.220.208030.205740.25043RANDOM19.828
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]
-1.860.570.042.920.37-1.12
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.293
r_dihedral_angle_4_deg19.472
r_dihedral_angle_3_deg13.08
r_dihedral_angle_1_deg6.713
r_long_range_B_other3.637
r_long_range_B_refined3.636
r_mcangle_it2.252
r_mcangle_other2.252
r_scangle_other2.226
r_angle_refined_deg1.658
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.293
r_dihedral_angle_4_deg19.472
r_dihedral_angle_3_deg13.08
r_dihedral_angle_1_deg6.713
r_long_range_B_other3.637
r_long_range_B_refined3.636
r_mcangle_it2.252
r_mcangle_other2.252
r_scangle_other2.226
r_angle_refined_deg1.658
r_scbond_it1.495
r_scbond_other1.492
r_mcbond_it1.49
r_mcbond_other1.468
r_angle_other_deg1.013
r_chiral_restr0.088
r_bond_refined_d0.014
r_gen_planes_refined0.007
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 Atoms4030
Nucleic Acid Atoms
Solvent Atoms135
Heterogen Atoms59

Software

Software
Software NamePurpose
REFMACrefinement
MOLREPphasing