9FA6

Gcase in complex with small molecule inhibitor 1


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP293F4 .1M KSCN 25% PEG 3350
Crystal Properties
Matthews coefficientSolvent content
2.1442.45

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 52.689α = 90
b = 74.025β = 102.64
c = 68.701γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2018-11-29MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID29.97625ESRFID29

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)Rrim I (All)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
11.48551.4784.10.1676.82.973987
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Rrim I (All)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.4851.53756.91.758

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 DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT1.4951.4773987373691.580.199290.197630.23248RANDOM18.557
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]
-0.260.72-0.180.11
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.671
r_dihedral_angle_4_deg14.659
r_dihedral_angle_3_deg13.991
r_dihedral_angle_1_deg9.363
r_long_range_B_refined4.848
r_long_range_B_other4.805
r_scbond_it2.034
r_scbond_other2.034
r_angle_refined_deg1.49
r_mcbond_it0.852
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.671
r_dihedral_angle_4_deg14.659
r_dihedral_angle_3_deg13.991
r_dihedral_angle_1_deg9.363
r_long_range_B_refined4.848
r_long_range_B_other4.805
r_scbond_it2.034
r_scbond_other2.034
r_angle_refined_deg1.49
r_mcbond_it0.852
r_mcbond_other0.852
r_angle_other_deg0.513
r_chiral_restr0.076
r_bond_refined_d0.01
r_bond_other_d0.001
r_gen_planes_refined0.001
r_gen_planes_other
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_mcangle_it
r_mcangle_other
r_scangle_it
r_scangle_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3970
Nucleic Acid Atoms
Solvent Atoms457
Heterogen Atoms125

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
REFMACphasing