6I6C

SEPIAPTERIN REDUCTASE IN COMPLEX WITH COMPOUND 2


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION293.1520.00 %w/v PEG 3350, 0.10 M BIS-TRIS PROPAN PH=6.50, 0.10 M NABR
Crystal Properties
Matthews coefficientSolvent content
2.1643.15

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 113.913α = 90
b = 77.321β = 90
c = 59.214γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS3 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
11.7263.98900.04317.953.550658
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)
11.721.9792.70.3943.5

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 REPLACEMENTTHROUGHOUT1.7263.9848018264089.980.152130.149180.20597RANDOM27.171
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]
-0.15-0.080.23
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.927
r_dihedral_angle_4_deg20.833
r_sphericity_free19.918
r_dihedral_angle_3_deg11.093
r_sphericity_bonded7.464
r_dihedral_angle_1_deg5.83
r_scangle_other4.619
r_long_range_B_refined4.419
r_long_range_B_other4.401
r_scbond_it4.361
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.927
r_dihedral_angle_4_deg20.833
r_sphericity_free19.918
r_dihedral_angle_3_deg11.093
r_sphericity_bonded7.464
r_dihedral_angle_1_deg5.83
r_scangle_other4.619
r_long_range_B_refined4.419
r_long_range_B_other4.401
r_scbond_it4.361
r_scbond_other4.358
r_mcangle_other3.257
r_mcangle_it3.255
r_mcbond_it3.124
r_mcbond_other3.118
r_rigid_bond_restr2.869
r_angle_other_deg1.699
r_angle_refined_deg1.681
r_chiral_restr0.085
r_bond_refined_d0.01
r_gen_planes_refined0.005
r_gen_planes_other0.003
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 Atoms235
Heterogen Atoms168

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
REFMACphasing