5ANU

MTH1 in complex with compound 15


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
14.5PH 4.5
Crystal Properties
Matthews coefficientSolvent content
2.0138.68

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 60.21α = 90
b = 66.83β = 90
c = 36.09γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6MMIRRORS2014-11-24MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSOLEIL BEAMLINE PROXIMA 1SOLEILPROXIMA 1

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
11.844.793.60.0810.34.1130862
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)
11.81.9192.40.412.23.4

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 REPLACEMENTTHROUGHOUTNONE1.844.731242865593.560.209330.206680.25745RANDOM27.525
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]
-0.460.380.08
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.627
r_dihedral_angle_3_deg14.126
r_dihedral_angle_4_deg7.287
r_dihedral_angle_1_deg6.691
r_long_range_B_refined5.864
r_long_range_B_other5.767
r_scangle_other4.13
r_scbond_it2.661
r_scbond_other2.66
r_mcangle_other2.58
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.627
r_dihedral_angle_3_deg14.126
r_dihedral_angle_4_deg7.287
r_dihedral_angle_1_deg6.691
r_long_range_B_refined5.864
r_long_range_B_other5.767
r_scangle_other4.13
r_scbond_it2.661
r_scbond_other2.66
r_mcangle_other2.58
r_mcangle_it2.578
r_mcbond_it1.764
r_mcbond_other1.743
r_angle_refined_deg1.554
r_angle_other_deg0.769
r_chiral_restr0.095
r_bond_refined_d0.012
r_gen_planes_refined0.009
r_bond_other_d0.001
r_gen_planes_other0.001
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 Atoms1224
Nucleic Acid Atoms
Solvent Atoms64
Heterogen Atoms30

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XDSdata scaling
AMoREphasing