6FPF

Structure of the Ustilago maydis chorismate mutase 1


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2940.2 M MES pH 5.0, 20 % (v/v) PEG 6000
Crystal Properties
Matthews coefficientSolvent content
2.652.62

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 82.768α = 90
b = 83.478β = 90
c = 186.732γ = 90
Symmetry
Space GroupP 2 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2017-05-17MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-10.987ESRFID23-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)CC (Half)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
11.89550.0199.50.0830.9911.16.710281463072
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.8951.96390.80.7730.711.86.3

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 DIFFRACTIONSADFREE R-VALUE2.249.7463072337599.90.157750.155390.2029RANDOM34.874
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]
-0.120.85-0.73
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.528
r_dihedral_angle_4_deg21.426
r_dihedral_angle_3_deg15.744
r_long_range_B_refined8.057
r_long_range_B_other7.991
r_scangle_other6.216
r_dihedral_angle_1_deg5.689
r_mcangle_it4.047
r_mcangle_other4.047
r_scbond_it3.918
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.528
r_dihedral_angle_4_deg21.426
r_dihedral_angle_3_deg15.744
r_long_range_B_refined8.057
r_long_range_B_other7.991
r_scangle_other6.216
r_dihedral_angle_1_deg5.689
r_mcangle_it4.047
r_mcangle_other4.047
r_scbond_it3.918
r_scbond_other3.917
r_mcbond_it2.755
r_mcbond_other2.753
r_angle_refined_deg2.419
r_angle_other_deg1.259
r_chiral_restr0.157
r_bond_refined_d0.03
r_gen_planes_refined0.013
r_bond_other_d0.002
r_gen_planes_other0.002
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 Atoms8071
Nucleic Acid Atoms
Solvent Atoms837
Heterogen Atoms1

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing