8COV | pdb_00008cov

Pa.FabF-C164Q in complex with 6-chloro-2-methyl-1H-indole-5-carboxylic acid


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 7OC0 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2980.20M ammonium formate and 31.2% PEG3350
Crystal Properties
Matthews coefficientSolvent content
2.2244.47

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 71.392α = 90
b = 65.344β = 102.32
c = 84.223γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 2M2021-09-27MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-10.976252ESRFID23-1

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
11.882.2998.10.0920.9979.45.468897
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)
11.81.8496.70.6920.7971.8

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.851.2265440345497.850.169380.1680.180.195230.21RANDOM26.768
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]
2.011.26-0.46-1.91
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.406
r_dihedral_angle_4_deg13.983
r_dihedral_angle_3_deg12.531
r_dihedral_angle_1_deg6.946
r_long_range_B_refined5.982
r_long_range_B_other5.98
r_scangle_other4.665
r_scbond_it3.211
r_scbond_other3.211
r_mcangle_it2.642
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.406
r_dihedral_angle_4_deg13.983
r_dihedral_angle_3_deg12.531
r_dihedral_angle_1_deg6.946
r_long_range_B_refined5.982
r_long_range_B_other5.98
r_scangle_other4.665
r_scbond_it3.211
r_scbond_other3.211
r_mcangle_it2.642
r_mcangle_other2.642
r_mcbond_it1.957
r_mcbond_other1.956
r_angle_other_deg1.37
r_angle_refined_deg1.348
r_chiral_restr0.067
r_bond_refined_d0.007
r_gen_planes_refined0.006
r_bond_other_d0.001
r_gen_planes_other0.001
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 Atoms6074
Nucleic Acid Atoms
Solvent Atoms424
Heterogen Atoms146

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
autoPROCdata scaling
PHASERphasing