8CN7

Pa.FabF-C164Q in complex with platencin


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
2.1542.92

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 71.001α = 90
b = 64.779β = 106.3
c = 84.586γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 2M2020-11-26MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-20.976250ESRFID23-2

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
12.164.7897.30.0710.9969.52.942000
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)
12.12.1699.40.4220.7242.23

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 REPLACEMENTTHROUGHOUT2.150.6939885210197.070.173430.170740.22445RANDOM33.42
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]
2.41-0.31-0.59-1.4
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.565
r_dihedral_angle_4_deg18.116
r_dihedral_angle_3_deg14.65
r_dihedral_angle_1_deg7.39
r_long_range_B_refined6.438
r_long_range_B_other6.432
r_scangle_other4.893
r_scbond_it3.231
r_scbond_other3.23
r_mcangle_it3.152
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.565
r_dihedral_angle_4_deg18.116
r_dihedral_angle_3_deg14.65
r_dihedral_angle_1_deg7.39
r_long_range_B_refined6.438
r_long_range_B_other6.432
r_scangle_other4.893
r_scbond_it3.231
r_scbond_other3.23
r_mcangle_it3.152
r_mcangle_other3.152
r_mcbond_it2.26
r_mcbond_other2.26
r_angle_refined_deg1.48
r_angle_other_deg1.324
r_chiral_restr0.068
r_bond_refined_d0.008
r_gen_planes_refined0.007
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 Atoms186
Heterogen Atoms166

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing