6I6F

SEPIAPTERIN REDUCTASE IN COMPLEX WITH COMPOUND 1


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION293.1520.00 %w/v PEG 3350, 0.10 M BIS-TRIS PROP PH 6.50, 0.10 M NABR
Crystal Properties
Matthews coefficientSolvent content
2.1743.47

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 59.154α = 90
b = 77.194β = 90
c = 114.854γ = 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
11.9464.0795.40.02616.733.237878
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)
11.942.1997.70.1133.2

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 REPLACEMENTTHROUGHOUT1.9464.0735807204495.50.192980.190820.2315RANDOM26.721
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]
0.56-0.720.15
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.536
r_dihedral_angle_4_deg16.137
r_dihedral_angle_3_deg10.816
r_long_range_B_refined6.31
r_long_range_B_other6.276
r_dihedral_angle_1_deg5.955
r_scangle_other4.886
r_mcangle_it3.507
r_mcangle_other3.506
r_scbond_it3.404
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.536
r_dihedral_angle_4_deg16.137
r_dihedral_angle_3_deg10.816
r_long_range_B_refined6.31
r_long_range_B_other6.276
r_dihedral_angle_1_deg5.955
r_scangle_other4.886
r_mcangle_it3.507
r_mcangle_other3.506
r_scbond_it3.404
r_scbond_other3.399
r_mcbond_it2.618
r_mcbond_other2.618
r_angle_refined_deg1.552
r_angle_other_deg1.178
r_chiral_restr0.071
r_bond_refined_d0.01
r_gen_planes_refined0.005
r_bond_other_d0.004
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 Atoms3927
Nucleic Acid Atoms
Solvent Atoms206
Heterogen Atoms161

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
REFMACphasing