8QD6

AntI Ser245DHA (PMSF)


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
otherOther6HXAAntI from P. luminescens catalyses terminal polyketide shortening in the biosynthesis of anthraquinones

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.1293100 mM HEPES pH 7.1, 0.1 M NaAc pH 6.6, 24% PEG 3350
Crystal Properties
Matthews coefficientSolvent content
2.1141.57

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 54.72α = 90
b = 154.97β = 90
c = 91.37γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS EIGER X 16M2021-03-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06SA1.0SLSX06SA

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
11.75098.30.04815.64.742427
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)
11.71.898.50.6242.5

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 REPLACEMENTTHROUGHOUT1.744.9340299212198.270.167760.166670.18826RANDOM32.435
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]
19.54-22.492.95
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.939
r_dihedral_angle_4_deg22.815
r_dihedral_angle_3_deg12.253
r_dihedral_angle_1_deg6.601
r_long_range_B_refined2.044
r_long_range_B_other1.95
r_mcangle_it1.381
r_mcangle_other1.381
r_scangle_other1.294
r_angle_other_deg1.186
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.939
r_dihedral_angle_4_deg22.815
r_dihedral_angle_3_deg12.253
r_dihedral_angle_1_deg6.601
r_long_range_B_refined2.044
r_long_range_B_other1.95
r_mcangle_it1.381
r_mcangle_other1.381
r_scangle_other1.294
r_angle_other_deg1.186
r_angle_refined_deg1.178
r_mcbond_it1.011
r_mcbond_other1.004
r_scbond_it0.984
r_scbond_other0.984
r_rigid_bond_restr0.498
r_chiral_restr0.053
r_gen_planes_refined0.004
r_bond_refined_d0.003
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_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3000
Nucleic Acid Atoms
Solvent Atoms228
Heterogen Atoms18

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
REFMACphasing