6I6T

SEPIAPTERIN REDUCTASE IN COMPLEX WITH COMPOUND 5


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION293.1520.00 %w/v PEG 3350, 0.10 M BIS-TRIS PROPAN PH=8.00, 0.20 M NABB
Crystal Properties
Matthews coefficientSolvent content
2.346.56

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 108.115α = 90
b = 83.925β = 90
c = 59.098γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2017-05-04MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06SA0.99997SLSX06SA

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
11.7966.396.60.0649.622.849680
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)
11.792.0498.10.5962.8

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 REPLACEMENTTHROUGHOUT1.7966.347046263496.620.211550.209840.24249RANDOM32.797
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]
-1.3-0.061.37
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.243
r_dihedral_angle_4_deg15.347
r_dihedral_angle_3_deg10.446
r_long_range_B_refined7.02
r_long_range_B_other6.993
r_dihedral_angle_1_deg5.697
r_scangle_other5.369
r_mcangle_it4.004
r_mcangle_other4.004
r_scbond_it3.629
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.243
r_dihedral_angle_4_deg15.347
r_dihedral_angle_3_deg10.446
r_long_range_B_refined7.02
r_long_range_B_other6.993
r_dihedral_angle_1_deg5.697
r_scangle_other5.369
r_mcangle_it4.004
r_mcangle_other4.004
r_scbond_it3.629
r_scbond_other3.628
r_mcbond_it2.82
r_mcbond_other2.82
r_angle_refined_deg1.484
r_angle_other_deg1.142
r_chiral_restr0.067
r_bond_refined_d0.01
r_gen_planes_refined0.004
r_bond_other_d0.002
r_gen_planes_other0.002
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3898
Nucleic Acid Atoms
Solvent Atoms205
Heterogen Atoms164

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
REFMACphasing