2IYQ

Shikimate kinase from Mycobacterium tuberculosis in complex with shikimate and ADP


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.6250MM LICL, 20%(W/V) PEG 2000, 100MM TRIS-HCL PH 8.6
Crystal Properties
Matthews coefficientSolvent content
2.653.1

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 64.135α = 90
b = 64.135β = 90
c = 92.131γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMIRRORS2005-04-25MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-4ESRFID14-4

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
11.819.1970.069.623.0820228
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)
11.81.8598.40.861.633

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 1U8A1.819.1181152113970.190.1850.241RANDOM32.29
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]
0.680.340.68-1.03
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.931
r_dihedral_angle_4_deg16.601
r_dihedral_angle_3_deg14.815
r_scangle_it11.758
r_scbond_it10.347
r_mcangle_it6.981
r_mcbond_it6.556
r_dihedral_angle_1_deg5.477
r_angle_refined_deg1.722
r_angle_other_deg0.879
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.931
r_dihedral_angle_4_deg16.601
r_dihedral_angle_3_deg14.815
r_scangle_it11.758
r_scbond_it10.347
r_mcangle_it6.981
r_mcbond_it6.556
r_dihedral_angle_1_deg5.477
r_angle_refined_deg1.722
r_angle_other_deg0.879
r_symmetry_vdw_other0.364
r_nbd_refined0.224
r_nbd_other0.199
r_symmetry_hbond_refined0.177
r_nbtor_refined0.168
r_xyhbond_nbd_refined0.158
r_chiral_restr0.1
r_nbtor_other0.083
r_symmetry_vdw_refined0.071
r_bond_refined_d0.017
r_gen_planes_refined0.006
r_bond_other_d0.002
r_gen_planes_other0.001
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 Atoms1238
Nucleic Acid Atoms
Solvent Atoms146
Heterogen Atoms51

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling