6FDZ

Unc-51-Like Kinase 3 (ULK3) In Complex With Momelotinib


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 4WNP 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.52770.1 M HEPES pH 7.5, 0.2 M MgCl2, 30% 2-propanol
Crystal Properties
Matthews coefficientSolvent content
2.7955.91

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 75.836α = 90
b = 75.836β = 90
c = 214.691γ = 120
Symmetry
Space GroupP 61 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2017-03-06MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I240.9686DiamondI24

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
12.55214.691000.141718.712814
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)
12.552.591001.6362.219.7

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 REPLACEMENTTHROUGHOUT4wnp2.5565.681214160699.990.233790.230430.30109RANDOM58.642
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]
1.410.71.41-4.57
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.124
r_dihedral_angle_4_deg21.994
r_dihedral_angle_3_deg15.654
r_long_range_B_refined9.179
r_long_range_B_other9.177
r_dihedral_angle_1_deg7.255
r_scangle_other6.952
r_mcangle_other6.927
r_mcangle_it6.926
r_mcbond_it4.847
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.124
r_dihedral_angle_4_deg21.994
r_dihedral_angle_3_deg15.654
r_long_range_B_refined9.179
r_long_range_B_other9.177
r_dihedral_angle_1_deg7.255
r_scangle_other6.952
r_mcangle_other6.927
r_mcangle_it6.926
r_mcbond_it4.847
r_mcbond_other4.845
r_scbond_it4.818
r_scbond_other4.816
r_angle_refined_deg1.683
r_angle_other_deg1.01
r_chiral_restr0.09
r_bond_refined_d0.013
r_gen_planes_refined0.007
r_bond_other_d0.002
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 Atoms2029
Nucleic Acid Atoms
Solvent Atoms7
Heterogen Atoms31

Software

Software
Software NamePurpose
REFMACrefinement
xia2data reduction
xia2data scaling
PHASERphasing