4A9Y

P38ALPHA MAP KINASE BOUND TO CMPD 8


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.52986-10% PEG-MME 5000, PH 6.5, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K
Crystal Properties
Matthews coefficientSolvent content
2.448.6

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 66.332α = 90
b = 75.84β = 90
c = 78.112γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42002-10-07MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX9.6SRSPX9.6

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
12.228.2887.50.0415.72.4205912
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)
12.22.3287.50.3621.7

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 REPLACEMENTTHROUGHOUT2.2301685292686.340.219610.217970.2497RANDOM53.508
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]
-2.03-1.413.44
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.455
r_scangle_it2.523
r_scbond_it1.566
r_angle_refined_deg1.447
r_mcangle_it1.083
r_angle_other_deg0.871
r_mcbond_it0.598
r_symmetry_hbond_refined0.288
r_symmetry_vdw_other0.263
r_nbd_other0.23
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.455
r_scangle_it2.523
r_scbond_it1.566
r_angle_refined_deg1.447
r_mcangle_it1.083
r_angle_other_deg0.871
r_mcbond_it0.598
r_symmetry_hbond_refined0.288
r_symmetry_vdw_other0.263
r_nbd_other0.23
r_nbd_refined0.206
r_symmetry_vdw_refined0.147
r_nbtor_other0.088
r_chiral_restr0.074
r_bond_refined_d0.014
r_gen_planes_refined0.005
r_bond_other_d0.002
r_gen_planes_other0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_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
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 Atoms2695
Nucleic Acid Atoms
Solvent Atoms81
Heterogen Atoms43

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
AMoREphasing