2W1A

Non-covalent complex between dahp synthase and chorismate mutase from Mycobacterium tuberculosis with bound tsa


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.90.9M AMMONIUM SULFATE, 0.1M TRIS PH 7.9, 5% PEG400
Crystal Properties
Matthews coefficientSolvent content
3.3353.8

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 205.91α = 90
b = 205.91β = 90
c = 67.24γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2007-05-17MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-3ESRFID14-3

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
12.3540.8698.90.19.853.6267275-3.7
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)
12.352.4895.40.452.73.25

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 DIFFRACTIONOTHERTHROUGHOUTNONE2.3539.8463874339498.740.192520.190570.22918RANDOM25.102
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]
-0.1-0.05-0.10.14
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.603
r_dihedral_angle_4_deg16.815
r_dihedral_angle_3_deg14.282
r_dihedral_angle_1_deg5.607
r_scangle_it2.286
r_scbond_it1.583
r_mcangle_it1.257
r_angle_refined_deg1.157
r_angle_other_deg0.919
r_mcbond_it0.822
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.603
r_dihedral_angle_4_deg16.815
r_dihedral_angle_3_deg14.282
r_dihedral_angle_1_deg5.607
r_scangle_it2.286
r_scbond_it1.583
r_mcangle_it1.257
r_angle_refined_deg1.157
r_angle_other_deg0.919
r_mcbond_it0.822
r_symmetry_vdw_other0.219
r_nbd_other0.188
r_nbd_refined0.182
r_nbtor_refined0.16
r_xyhbond_nbd_refined0.133
r_mcbond_other0.129
r_symmetry_hbond_refined0.122
r_symmetry_vdw_refined0.092
r_nbtor_other0.083
r_chiral_restr0.062
r_xyhbond_nbd_other0.03
r_bond_refined_d0.009
r_gen_planes_refined0.003
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 Atoms8127
Nucleic Acid Atoms
Solvent Atoms214
Heterogen Atoms105

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling