5NHY

BAY-707 in complex with MTH1


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP27722.7% PEG4000, 0.24 ammonium sulfate, 15% glycerol
Crystal Properties
Matthews coefficientSolvent content
2.2445.12

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 59.528α = 90
b = 66.709β = 90
c = 82.075γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6Mmirrors2017-03-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-10.972ESRFID23-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)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
11.7248.1999.80.0670.0740.0320.99712.45.43536130.882
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.721.7599.81.2981.4350.6030.6121.45.6

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 REPLACEMENTTHROUGHOUT3Q931.7248.1933555175199.720.222430.220370.26191RANDOM42.157
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]
-0.150.32-0.16
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.309
r_dihedral_angle_3_deg14.288
r_dihedral_angle_4_deg10.68
r_long_range_B_refined7.122
r_long_range_B_other7.121
r_dihedral_angle_1_deg6.503
r_angle_refined_deg1.646
r_scangle_other1.306
r_scbond_it0.946
r_scbond_other0.944
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.309
r_dihedral_angle_3_deg14.288
r_dihedral_angle_4_deg10.68
r_long_range_B_refined7.122
r_long_range_B_other7.121
r_dihedral_angle_1_deg6.503
r_angle_refined_deg1.646
r_scangle_other1.306
r_scbond_it0.946
r_scbond_other0.944
r_angle_other_deg0.921
r_mcangle_it0.538
r_mcangle_other0.538
r_mcbond_it0.33
r_mcbond_other0.33
r_chiral_restr0.095
r_bond_refined_d0.015
r_gen_planes_refined0.009
r_bond_other_d0.003
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 Atoms2492
Nucleic Acid Atoms
Solvent Atoms155
Heterogen Atoms95

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling
PHASERphasing