6I6V

SEPIAPTERIN REDUCTASE IN COMPLEX WITH COMPOUND 6


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
2.1943.92

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 114.408α = 90
b = 77.611β = 90
c = 59.541γ = 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 X06SA1.00000SLSX06SA

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
11.4364.2396.30.04613.482.794922
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)
11.431.6897.10.5972.6

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 REPLACEMENTTHROUGHOUT1.4364.2389997492596.340.161540.158780.2115RANDOM23.731
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]
1.26-0.53-0.73
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.327
r_sphericity_free36.544
r_dihedral_angle_4_deg17.82
r_sphericity_bonded13.667
r_dihedral_angle_3_deg11.574
r_rigid_bond_restr11.228
r_long_range_B_refined6.674
r_long_range_B_other6.674
r_dihedral_angle_1_deg5.708
r_scangle_other5.313
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.327
r_sphericity_free36.544
r_dihedral_angle_4_deg17.82
r_sphericity_bonded13.667
r_dihedral_angle_3_deg11.574
r_rigid_bond_restr11.228
r_long_range_B_refined6.674
r_long_range_B_other6.674
r_dihedral_angle_1_deg5.708
r_scangle_other5.313
r_scbond_it5.132
r_scbond_other5.13
r_mcangle_other3.919
r_mcangle_it3.911
r_mcbond_it3.517
r_mcbond_other3.504
r_angle_other_deg2.025
r_angle_refined_deg1.643
r_chiral_restr0.081
r_bond_refined_d0.009
r_gen_planes_refined0.006
r_gen_planes_other0.004
r_bond_other_d0.002
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 Atoms3947
Nucleic Acid Atoms
Solvent Atoms446
Heterogen Atoms160

Software

Software
Software NamePurpose
XDSdata reduction
XSCALEdata scaling
REFMACrefinement
REFMACphasing