5Z9A

Crystal structure of chorismate synthase from Pseudomonas aeruginosa


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION7.529810mM HEPES pH 7.5, 8% PEG 3350
Crystal Properties
Matthews coefficientSolvent content
2.1141.62

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 76.53α = 90
b = 76.53β = 90
c = 389.13γ = 120
Symmetry
Space GroupP 65 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M-F2017-09-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-10.9724ESRFID23-1

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
12.7966.2896.360.13211.055.9217307
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)
12.7912.8910.43

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 REPLACEMENTTHROUGHOUT1R532.7966.281644386496.40.210270.207010.27602RANDOM96.169
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]
-0.8-0.4-0.82.59
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.002
r_dihedral_angle_4_deg22.433
r_dihedral_angle_3_deg21.102
r_long_range_B_refined14.147
r_long_range_B_other14.147
r_scangle_other8.544
r_mcangle_it6.993
r_mcangle_other6.992
r_dihedral_angle_1_deg6.299
r_scbond_it5.42
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.002
r_dihedral_angle_4_deg22.433
r_dihedral_angle_3_deg21.102
r_long_range_B_refined14.147
r_long_range_B_other14.147
r_scangle_other8.544
r_mcangle_it6.993
r_mcangle_other6.992
r_dihedral_angle_1_deg6.299
r_scbond_it5.42
r_scbond_other5.419
r_mcbond_other4.463
r_mcbond_it4.462
r_angle_other_deg3.704
r_angle_refined_deg2.604
r_chiral_restr0.143
r_bond_refined_d0.023
r_gen_planes_refined0.015
r_gen_planes_other0.013
r_bond_other_d0.01
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3684
Nucleic Acid Atoms
Solvent Atoms20
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
autoPROCdata scaling
MOLREPphasing