5HZE

Mek1 adopts DFG-out conformation when bound to an analog of E6201.


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP82770.1 M Tris pH 8.0, 180 mM CaCl2, 14-18% PEG 4000. Co-crystallized with 1mM ATPgammaS (30 mM stock formulated in H2O). Crystals backsoaked for 2 weeks in 1 mM compound 3.3% DMSO final.
Crystal Properties
Matthews coefficientSolvent content
2.4549.75

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 77.118α = 90
b = 77.118β = 90
c = 222.064γ = 120
Symmetry
Space GroupP 61 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCD2015-08-22MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 21-ID-F0.9786APS21-ID-F

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
12.45010026.417.116108

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.442.691513582299.360.204980.200530.28714RANDOM69.241
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]
2.021.012.02-6.55
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.541
r_dihedral_angle_4_deg23.695
r_dihedral_angle_3_deg18.308
r_long_range_B_refined13.472
r_long_range_B_other13.472
r_scangle_other9.119
r_mcangle_it8.159
r_mcangle_other8.157
r_scbond_it6.076
r_scbond_other6.074
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.541
r_dihedral_angle_4_deg23.695
r_dihedral_angle_3_deg18.308
r_long_range_B_refined13.472
r_long_range_B_other13.472
r_scangle_other9.119
r_mcangle_it8.159
r_mcangle_other8.157
r_scbond_it6.076
r_scbond_other6.074
r_dihedral_angle_1_deg5.917
r_mcbond_it5.503
r_mcbond_other5.488
r_angle_refined_deg1.806
r_angle_other_deg1.426
r_chiral_restr0.095
r_bond_refined_d0.014
r_gen_planes_refined0.008
r_bond_other_d0.003
r_gen_planes_other0.003
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 Atoms2359
Nucleic Acid Atoms
Solvent Atoms34
Heterogen Atoms29

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing