3EUO

crystal structure of a fungal type III polyketide synthase, ORAS


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.3647.88

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 69.68α = 90
b = 105.03β = 90
c = 105.26γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 21-ID-DAPS21-ID-D

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.752574247

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 DIFFRACTIONSADTHROUGHOUT1.752574247393699.820.180850.179370.20865RANDOM18.934
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]
0.130.28-0.41
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.144
r_dihedral_angle_4_deg20.125
r_dihedral_angle_3_deg12.941
r_dihedral_angle_1_deg5.598
r_scangle_it2.626
r_scbond_it1.744
r_angle_refined_deg1.164
r_mcangle_it0.852
r_mcbond_it0.504
r_nbtor_refined0.298
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.144
r_dihedral_angle_4_deg20.125
r_dihedral_angle_3_deg12.941
r_dihedral_angle_1_deg5.598
r_scangle_it2.626
r_scbond_it1.744
r_angle_refined_deg1.164
r_mcangle_it0.852
r_mcbond_it0.504
r_nbtor_refined0.298
r_symmetry_vdw_refined0.236
r_nbd_refined0.202
r_symmetry_hbond_refined0.108
r_xyhbond_nbd_refined0.107
r_chiral_restr0.08
r_bond_refined_d0.008
r_gen_planes_refined0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5714
Nucleic Acid Atoms
Solvent Atoms733
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement