5BYY

ERK5 IN COMPLEX WITH SMALL MOLECULE


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2930.01 M Tris 8.50 0.01 M MgCl2 13 % PEG4000 0.18 M Na-formiate 0.10 M MES, pH=6.50
Crystal Properties
Matthews coefficientSolvent content
2.9758.58

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 92.791α = 90
b = 92.791β = 90
c = 107.321γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2012-05-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06DA1.00003SLSX06DA

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
12.7970.1999.90.06921.75.912141
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)
12.793.041000.445.7

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 REPLACEMENTTHROUGHOUT2.7970.191143369299.870.223420.220590.27285RANDOM19.315
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]
1.691.69-3.37
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.461
r_dihedral_angle_4_deg18.762
r_dihedral_angle_3_deg13.02
r_dihedral_angle_1_deg4.793
r_scangle_it3.827
r_scbond_it2.397
r_mcangle_it1.744
r_angle_other_deg1.359
r_angle_refined_deg1.073
r_mcbond_it0.932
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.461
r_dihedral_angle_4_deg18.762
r_dihedral_angle_3_deg13.02
r_dihedral_angle_1_deg4.793
r_scangle_it3.827
r_scbond_it2.397
r_mcangle_it1.744
r_angle_other_deg1.359
r_angle_refined_deg1.073
r_mcbond_it0.932
r_mcbond_other0.103
r_chiral_restr0.058
r_bond_refined_d0.008
r_gen_planes_refined0.004
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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2730
Nucleic Acid Atoms
Solvent Atoms17
Heterogen Atoms35

Software

Software
Software NamePurpose
XDSdata reduction
XSCALEdata scaling
REFMACrefinement
MOLREPphasing