6OPH

phosphorylated ERK2 with GDC-0994


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2ERK 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP929336% PEG3350, 100mM bicine pH 9.0
Crystal Properties
Matthews coefficientSolvent content
2.9958.8

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 42.07α = 90
b = 76.93β = 90
c = 151.76γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IV++osmic confocal mirrors2012-03-28MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU FR-E1.5418

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
12.43088.90.0697.85.917814
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.42.5369.40.2940.3190.1216.3

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 REPLACEMENTTHROUGHOUT2ERK2.426.591686190488.670.195360.192910.24287RANDOM55.747
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]
0.193.13-3.32
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.697
r_dihedral_angle_4_deg19.817
r_dihedral_angle_3_deg16.903
r_long_range_B_refined8.72
r_long_range_B_other8.548
r_scangle_other7.146
r_dihedral_angle_1_deg6.878
r_mcangle_it5.979
r_mcangle_other5.979
r_scbond_it4.909
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.697
r_dihedral_angle_4_deg19.817
r_dihedral_angle_3_deg16.903
r_long_range_B_refined8.72
r_long_range_B_other8.548
r_scangle_other7.146
r_dihedral_angle_1_deg6.878
r_mcangle_it5.979
r_mcangle_other5.979
r_scbond_it4.909
r_scbond_other4.839
r_mcbond_it4.296
r_mcbond_other4.292
r_angle_refined_deg1.616
r_angle_other_deg1.201
r_chiral_restr0.066
r_bond_refined_d0.007
r_gen_planes_refined0.006
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 Atoms2854
Nucleic Acid Atoms
Solvent Atoms17
Heterogen Atoms31

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
Aimlessdata scaling
PHASERphasing