2FST

mitogen activated protein kinase p38alpha (D176A+F327L) activating mutant


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.227718% PEG 3350, 0.2M KF, 0.1 HEPES, 25mM bOG, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.1141.66

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 68.673α = 90
b = 69.786β = 90
c = 74.227γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42005-06-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-40.925ESRFID14-4

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
11.454099.40.05546.17.8639846360011
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.451.51000.6683.1

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.454016360060121323699.190.2360.207910.206170.24062RANDOM24.27
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]
0.91-0.65-0.27
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.546
r_scangle_it3.314
r_sphericity_free2.466
r_scbond_it2.107
r_sphericity_bonded1.919
r_mcangle_it1.752
r_angle_refined_deg1.467
r_rigid_bond_restr1.186
r_mcbond_it1.061
r_angle_other_deg0.843
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.546
r_scangle_it3.314
r_sphericity_free2.466
r_scbond_it2.107
r_sphericity_bonded1.919
r_mcangle_it1.752
r_angle_refined_deg1.467
r_rigid_bond_restr1.186
r_mcbond_it1.061
r_angle_other_deg0.843
r_nbd_refined0.324
r_nbd_other0.232
r_symmetry_vdw_other0.232
r_symmetry_vdw_refined0.148
r_xyhbond_nbd_refined0.145
r_symmetry_hbond_refined0.125
r_chiral_restr0.107
r_nbtor_other0.085
r_bond_refined_d0.011
r_gen_planes_refined0.008
r_gen_planes_other0.004
r_bond_other_d0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2628
Nucleic Acid Atoms
Solvent Atoms436
Heterogen Atoms60

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling
MOLREPphasing