6I6P

SEPIAPTERIN REDUCTASE IN COMPLEX WITH COMPOUND 3


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION293.1515.00 %w/v PEG 3350, 0.40 M MG FORMATE
Crystal Properties
Matthews coefficientSolvent content
2.1843.71

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 114.529α = 90
b = 77.708β = 90
c = 59.626γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2017-04-07MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06SA0.99999SLSX06SA

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
11.6264.397.90.0514.12.866950
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)
11.621.8798.10.5962.8

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 REPLACEMENTTHROUGHOUT1.6264.363359357797.920.156750.153860.20782RANDOM26.328
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]
-0.34-0.240.58
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.614
r_sphericity_free31.354
r_dihedral_angle_4_deg19.008
r_dihedral_angle_3_deg11.28
r_sphericity_bonded10.668
r_long_range_B_refined5.843
r_long_range_B_other5.527
r_dihedral_angle_1_deg5.306
r_scangle_other5.163
r_scbond_it4.912
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.614
r_sphericity_free31.354
r_dihedral_angle_4_deg19.008
r_dihedral_angle_3_deg11.28
r_sphericity_bonded10.668
r_long_range_B_refined5.843
r_long_range_B_other5.527
r_dihedral_angle_1_deg5.306
r_scangle_other5.163
r_scbond_it4.912
r_scbond_other4.912
r_mcangle_it4.491
r_mcangle_other4.491
r_mcbond_it4.054
r_mcbond_other4.052
r_angle_other_deg2.961
r_rigid_bond_restr1.851
r_angle_refined_deg1.318
r_chiral_restr0.064
r_bond_refined_d0.007
r_gen_planes_refined0.004
r_gen_planes_other0.003
r_bond_other_d0.001
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 Atoms3992
Nucleic Acid Atoms
Solvent Atoms433
Heterogen Atoms146

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
REFMACphasing