2VKL

X-ray crystal structure of the intracellular Chorismate mutase from Mycobactrerium Tuberculosis in complex with malate


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
190.1M MMT BUFFER PH 9, 25% W/V PEG 1500
Crystal Properties
Matthews coefficientSolvent content
1.821.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 62.269α = 90
b = 62.269β = 90
c = 37.483γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU IMAGE PLATEVARIMAX HF2007-10-04MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODE

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
11.6520.7699.90.0523.816.629314-3.725.9
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)
11.651.691000.682.36.47

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT1.6518.98884443999.80.1830.180.235RANDOM19.71
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]
-0.13-0.130.26
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg27.703
r_dihedral_angle_4_deg22.816
r_dihedral_angle_3_deg14.951
r_scangle_it6.303
r_dihedral_angle_1_deg5.032
r_scbond_it4.803
r_mcangle_it2.586
r_mcbond_it2.198
r_angle_refined_deg1.6
r_angle_other_deg1.04
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg27.703
r_dihedral_angle_4_deg22.816
r_dihedral_angle_3_deg14.951
r_scangle_it6.303
r_dihedral_angle_1_deg5.032
r_scbond_it4.803
r_mcangle_it2.586
r_mcbond_it2.198
r_angle_refined_deg1.6
r_angle_other_deg1.04
r_symmetry_vdw_other0.332
r_nbd_refined0.231
r_nbd_other0.197
r_nbtor_refined0.173
r_symmetry_vdw_refined0.155
r_xyhbond_nbd_refined0.139
r_symmetry_hbond_refined0.092
r_nbtor_other0.084
r_chiral_restr0.078
r_bond_refined_d0.019
r_gen_planes_refined0.006
r_bond_other_d0.003
r_gen_planes_other0.002
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_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 Atoms600
Nucleic Acid Atoms
Solvent Atoms37
Heterogen Atoms9

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing