8QD5

AntI Ser245DHA (PSF)


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
2.141.33

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 54.57α = 90
b = 154.6β = 90
c = 91.46γ = 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
11.85098.40.04618.24.735748
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)
11.81.999.40.6432.3

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 REPLACEMENTTHROUGHOUT1.844.8533957178798.440.163320.161570.19597RANDOM32.154
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]
-3.92-19.823.73
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.244
r_dihedral_angle_4_deg18.513
r_dihedral_angle_3_deg12.542
r_dihedral_angle_1_deg6.696
r_long_range_B_refined2.419
r_long_range_B_other2.197
r_mcangle_other1.462
r_mcangle_it1.461
r_scangle_other1.442
r_angle_refined_deg1.203
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.244
r_dihedral_angle_4_deg18.513
r_dihedral_angle_3_deg12.542
r_dihedral_angle_1_deg6.696
r_long_range_B_refined2.419
r_long_range_B_other2.197
r_mcangle_other1.462
r_mcangle_it1.461
r_scangle_other1.442
r_angle_refined_deg1.203
r_angle_other_deg1.191
r_mcbond_it1.123
r_scbond_it1.108
r_scbond_other1.108
r_mcbond_other1.105
r_rigid_bond_restr0.77
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 Atoms3005
Nucleic Acid Atoms
Solvent Atoms295
Heterogen Atoms22

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
REFMACphasing