3EUT

X-ray crystal structure of a type III pentaketide synthase from Neurospora crassa


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.3347.14

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 68.867α = 90
b = 105.925β = 90.1
c = 104.124γ = 90
Symmetry
Space GroupP 1 21 1

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-GAPS21-ID-G

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
122592963

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 DIFFRACTIONSADTHROUGHOUT22592963489197.110.176160.173610.22476RANDOM30.981
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]
1.57-0.2-2.81.23
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.961
r_dihedral_angle_4_deg18.419
r_dihedral_angle_3_deg14.74
r_dihedral_angle_1_deg5.762
r_scangle_it3.061
r_scbond_it1.975
r_angle_refined_deg1.29
r_mcangle_it1.097
r_mcbond_it0.656
r_nbtor_refined0.295
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.961
r_dihedral_angle_4_deg18.419
r_dihedral_angle_3_deg14.74
r_dihedral_angle_1_deg5.762
r_scangle_it3.061
r_scbond_it1.975
r_angle_refined_deg1.29
r_mcangle_it1.097
r_mcbond_it0.656
r_nbtor_refined0.295
r_symmetry_vdw_refined0.289
r_nbd_refined0.205
r_xyhbond_nbd_refined0.145
r_symmetry_hbond_refined0.138
r_chiral_restr0.087
r_bond_refined_d0.011
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 Atoms11428
Nucleic Acid Atoms
Solvent Atoms805
Heterogen Atoms44

Software

Software
Software NamePurpose
REFMACrefinement