6I79

SEPIAPTERIN REDUCTASE IN COMPLEX WITH COMPOUND 4


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION293.1515.00 %w/v PEG 3350, 0.50 M MG FORMATE
Crystal Properties
Matthews coefficientSolvent content
2.0941.29

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 46.783α = 90
b = 99.496β = 95.51
c = 55.109γ = 90
Symmetry
Space GroupP 1 21 1

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
11.6354.8595.40.04216.783.859623
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)
11.631.8887.10.6013.2

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 REPLACEMENTTHROUGHOUT1.6354.8556164345995.380.165590.162410.21655RANDOM31.359
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]
2-0.77-0.57-1.26
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.81
r_sphericity_free18.723
r_dihedral_angle_4_deg18
r_dihedral_angle_3_deg10.686
r_rigid_bond_restr6.99
r_sphericity_bonded6.863
r_dihedral_angle_1_deg6.045
r_long_range_B_refined3.861
r_long_range_B_other3.86
r_scangle_other3.689
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.81
r_sphericity_free18.723
r_dihedral_angle_4_deg18
r_dihedral_angle_3_deg10.686
r_rigid_bond_restr6.99
r_sphericity_bonded6.863
r_dihedral_angle_1_deg6.045
r_long_range_B_refined3.861
r_long_range_B_other3.86
r_scangle_other3.689
r_scbond_it3.557
r_scbond_other3.557
r_mcangle_other3.433
r_mcangle_it3.413
r_mcbond_it3.088
r_mcbond_other3.052
r_angle_refined_deg1.562
r_angle_other_deg1.411
r_chiral_restr0.076
r_bond_refined_d0.01
r_gen_planes_refined0.005
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
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4114
Nucleic Acid Atoms
Solvent Atoms254
Heterogen Atoms134

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
REFMACphasing