4CKW

Structure of the Mycobacterium tuberculosis Type II Dehydroquinase N12S mutant (Crystal Form 1)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.512% GLYCEROL, 1.5 M AMMONIUM SULPHATE, 0.1 M TRIS-HCL PH 8.5
Crystal Properties
Matthews coefficientSolvent content
2.244.4

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 37.386α = 90
b = 94.294β = 97.28
c = 61.354γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6MPLANE-ELLIPSOIDAL MIRRORS (SI, RH, IR)2013-10-08MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALBA BEAMLINE XALOCALBAXALOC

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
12.794.29990.110.83.411546-333.8
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)
12.72.8599.70.373.63.4

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 2Y712.760.861098054998.870.205250.200310.30452RANDOM36.218
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]
0.99-0.58-0.74-0.17
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.815
r_dihedral_angle_4_deg20.004
r_dihedral_angle_3_deg15.333
r_dihedral_angle_1_deg6.722
r_scbond_it5
r_mcangle_it2.968
r_mcbond_it1.699
r_scangle_it1.339
r_angle_refined_deg1.182
r_angle_other_deg0.711
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.815
r_dihedral_angle_4_deg20.004
r_dihedral_angle_3_deg15.333
r_dihedral_angle_1_deg6.722
r_scbond_it5
r_mcangle_it2.968
r_mcbond_it1.699
r_scangle_it1.339
r_angle_refined_deg1.182
r_angle_other_deg0.711
r_mcbond_other0.247
r_symmetry_vdw_refined0.217
r_nbd_refined0.212
r_symmetry_vdw_other0.189
r_xyhbond_nbd_refined0.183
r_nbd_other0.168
r_nbtor_refined0.166
r_symmetry_hbond_refined0.15
r_nbtor_other0.082
r_chiral_restr0.058
r_xyhbond_nbd_other0.015
r_bond_refined_d0.007
r_gen_planes_refined0.004
r_bond_other_d0.001
r_gen_planes_other0.001
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3427
Nucleic Acid Atoms
Solvent Atoms29
Heterogen Atoms6

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
SCALEdata scaling
PHASERphasing