2W19

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


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2B7OPDB ENTRY 2B7O

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.90.9M AMMONIUM SULFATE, 0.1M TRIS PH 7.9, 5% GLYCEROL
Crystal Properties
Matthews coefficientSolvent content
352.4

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 204.018α = 90
b = 204.018β = 90
c = 66.513γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2007-03-02MSINGLE 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
12.1566.8296.60.1114.266.8483270-3.7
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)
12.152.17810.531.933.86

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 2B7O2.1566.8279086416396.580.179710.178050.21115RANDOM24.267
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]
0.280.140.28-0.42
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.903
r_dihedral_angle_4_deg15.312
r_dihedral_angle_3_deg13.332
r_dihedral_angle_1_deg5.964
r_angle_refined_deg1.244
r_angle_other_deg0.938
r_symmetry_vdw_other0.25
r_nbd_other0.196
r_nbd_refined0.193
r_nbtor_refined0.166
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.903
r_dihedral_angle_4_deg15.312
r_dihedral_angle_3_deg13.332
r_dihedral_angle_1_deg5.964
r_angle_refined_deg1.244
r_angle_other_deg0.938
r_symmetry_vdw_other0.25
r_nbd_other0.196
r_nbd_refined0.193
r_nbtor_refined0.166
r_xyhbond_nbd_refined0.143
r_symmetry_vdw_refined0.141
r_symmetry_hbond_refined0.117
r_nbtor_other0.084
r_chiral_restr0.067
r_xyhbond_nbd_other0.049
r_bond_refined_d0.01
r_gen_planes_refined0.004
r_bond_other_d0.002
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_mcbond_it
r_mcbond_other
r_mcangle_it
r_mcangle_other
r_scbond_it
r_scbond_other
r_scangle_it
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 Atoms7519
Nucleic Acid Atoms
Solvent Atoms351
Heterogen Atoms81

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing