6HXA

AntI from P. luminescens catalyses terminal polyketide shortening in the biosynthesis of anthraquinones


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelOtherSeMet derivative; coordinates not deposited

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.5293100 mM HEPES, 0.1 M NaAc, 22% PEG 3350
Crystal Properties
Matthews coefficientSolvent content
2.0841

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 54.11α = 90
b = 154.34β = 90
c = 91.24γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS EIGER X 16M2016-06-18MSINGLE 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
11.853099.70.05718.96.733019
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)
11.851.951000.563

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 REPLACEMENTTHROUGHOUTSeMet derivative; coordinates not deposited1.853031340164999.730.169830.167710.2044RANDOM37.114
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]
0.36-4.113.75
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.921
r_sphericity_free31.382
r_sphericity_bonded18.333
r_dihedral_angle_4_deg16.324
r_dihedral_angle_3_deg12.712
r_dihedral_angle_1_deg6.31
r_long_range_B_refined2.325
r_long_range_B_other2.246
r_mcangle_it1.495
r_mcangle_other1.494
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.921
r_sphericity_free31.382
r_sphericity_bonded18.333
r_dihedral_angle_4_deg16.324
r_dihedral_angle_3_deg12.712
r_dihedral_angle_1_deg6.31
r_long_range_B_refined2.325
r_long_range_B_other2.246
r_mcangle_it1.495
r_mcangle_other1.494
r_scangle_other1.384
r_scbond_it1.043
r_scbond_other1.043
r_mcbond_it1.039
r_mcbond_other1.037
r_angle_refined_deg0.789
r_angle_other_deg0.74
r_rigid_bond_restr0.352
r_chiral_restr0.039
r_bond_refined_d0.003
r_gen_planes_refined0.003
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
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3039
Nucleic Acid Atoms
Solvent Atoms182
Heterogen Atoms23

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
SHARPphasing