6MHK

Crystal structure of ketosynthase nine from bacillaene polyketide synthase in Bacillus amyloliquefaciens


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2980.2M MgCl2, 0.1M Tris pH 8.5, 20% w/v PEG 8000
Crystal Properties
Matthews coefficientSolvent content
2.4549.7

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 78.861α = 90
b = 116.486β = 90
c = 141.117γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315r2015-01-25MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 5.0.30.976ALS5.0.3

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
11.935098.690.1320.98218.96.997550
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)
11.931.9697.90.8820.7581.85

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 REPLACEMENTTHROUGHOUT1.935092470482799.020.18370.182320.21044RANDOM26.758
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]
0.01-0.02
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.867
r_dihedral_angle_4_deg17.394
r_dihedral_angle_3_deg15.979
r_long_range_B_other6.98
r_long_range_B_refined6.972
r_dihedral_angle_1_deg6.073
r_scangle_other5.975
r_scbond_it3.918
r_scbond_other3.917
r_angle_other_deg3.686
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.867
r_dihedral_angle_4_deg17.394
r_dihedral_angle_3_deg15.979
r_long_range_B_other6.98
r_long_range_B_refined6.972
r_dihedral_angle_1_deg6.073
r_scangle_other5.975
r_scbond_it3.918
r_scbond_other3.917
r_angle_other_deg3.686
r_mcangle_it3.397
r_mcangle_other3.397
r_mcbond_it2.443
r_mcbond_other2.44
r_angle_refined_deg1.904
r_chiral_restr0.155
r_gen_planes_other0.022
r_bond_refined_d0.02
r_gen_planes_refined0.01
r_bond_other_d
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 Atoms8278
Nucleic Acid Atoms
Solvent Atoms401
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling
PHASERphasing