5LSX

Structure of the Epigenetic Oncogene MMSET and inhibition by N-Alkyl Sinefungin Derivatives


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP2930.1M Hepes, pH 7.3, 0.1MKSCN, 25-30%MPEG2000
Crystal Properties
Matthews coefficientSolvent content
2.244.1

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 49.244α = 90
b = 77.305β = 90
c = 78.843γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 300K2013-02-28MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I030.9763DiamondI03

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12.755.1999.715.86.354976

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 SYNTHESISTHROUGHOUT2.936.75669534099.670.18440.179470.28025RANDOM122.365
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]
11-9.12-1.88
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.938
r_dihedral_angle_3_deg19.342
r_dihedral_angle_4_deg16.123
r_long_range_B_other15.848
r_long_range_B_refined15.761
r_scbond_it9.072
r_scbond_other9.067
r_mcbond_other7.645
r_mcbond_it7.641
r_dihedral_angle_1_deg7.29
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.938
r_dihedral_angle_3_deg19.342
r_dihedral_angle_4_deg16.123
r_long_range_B_other15.848
r_long_range_B_refined15.761
r_scbond_it9.072
r_scbond_other9.067
r_mcbond_other7.645
r_mcbond_it7.641
r_dihedral_angle_1_deg7.29
r_angle_refined_deg1.421
r_angle_other_deg0.958
r_chiral_restr0.081
r_bond_refined_d0.01
r_bond_other_d0.003
r_gen_planes_refined
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 Atoms1843
Nucleic Acid Atoms
Solvent Atoms7
Heterogen Atoms37

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
SCALAdata scaling
REFMACphasing