6Q4P

Fusidic acid bound AcrB_N298A


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 5JMN 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.62910.05M ADA, pH 6.6, 0.15-0.25M AMMONIUM SULFATE, 5% GLYCEROL, 8-9% PEG4000
Crystal Properties
Matthews coefficientSolvent content
3.766.75

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 146.222α = 90
b = 162.632β = 90
c = 245.467γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2015-12-05MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSOLEIL BEAMLINE PROXIMA 10.98SOLEILPROXIMA 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
12.849.761000.1710.68144226
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)
12.82.851.83

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 REPLACEMENTTHROUGHOUT5JMN2.849.76137002712799.970.212360.210570.24652RANDOM58.741
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]
-2.564.17-1.61
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.107
r_dihedral_angle_4_deg14.203
r_dihedral_angle_3_deg13.586
r_dihedral_angle_1_deg5.694
r_long_range_B_refined4.06
r_long_range_B_other4.06
r_mcangle_it2.279
r_mcangle_other2.279
r_scangle_other2.141
r_mcbond_it1.293
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.107
r_dihedral_angle_4_deg14.203
r_dihedral_angle_3_deg13.586
r_dihedral_angle_1_deg5.694
r_long_range_B_refined4.06
r_long_range_B_other4.06
r_mcangle_it2.279
r_mcangle_other2.279
r_scangle_other2.141
r_mcbond_it1.293
r_mcbond_other1.293
r_scbond_it1.198
r_scbond_other1.198
r_angle_refined_deg1.18
r_angle_other_deg1.085
r_chiral_restr0.042
r_bond_refined_d0.002
r_gen_planes_refined0.002
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 Atoms25972
Nucleic Acid Atoms
Solvent Atoms523
Heterogen Atoms760

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
REFMACphasing