8COU

Pa.FabF-C164Q in complex with 3-acetamido-4-methoxybenzoic 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
2.1442.49

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 70.924α = 90
b = 64.631β = 106.35
c = 84.39γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 2M2021-09-21MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-10.976250ESRFID23-1

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
11.6880.9998.60.1170.9866.32.882149
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)
11.681.7198.41.130.3591.32.8

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-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.6846.9177881424898.260.175080.17380.19795RANDOM24.831
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]
1.340.36-0.68-0.75
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.57
r_dihedral_angle_4_deg13.663
r_dihedral_angle_3_deg12.696
r_dihedral_angle_1_deg7.142
r_long_range_B_refined5.22
r_long_range_B_other5.188
r_scangle_other4.197
r_scbond_it2.912
r_scbond_other2.912
r_mcangle_other2.317
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.57
r_dihedral_angle_4_deg13.663
r_dihedral_angle_3_deg12.696
r_dihedral_angle_1_deg7.142
r_long_range_B_refined5.22
r_long_range_B_other5.188
r_scangle_other4.197
r_scbond_it2.912
r_scbond_other2.912
r_mcangle_other2.317
r_mcangle_it2.316
r_mcbond_it1.706
r_mcbond_other1.705
r_angle_refined_deg1.581
r_angle_other_deg1.48
r_chiral_restr0.08
r_bond_refined_d0.011
r_gen_planes_refined0.009
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 Atoms6082
Nucleic Acid Atoms
Solvent Atoms410
Heterogen Atoms166

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
autoPROCdata scaling
PHASERphasing