3HLL

Crystal Structure of Human p38alpha complexed with PH-797804


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP929820-30% PEG3000, 10 mM CaCl2, 50 mM CHES, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.2745.7

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 65.114α = 90
b = 74.645β = 90
c = 77.066γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray110CCDADSC QUANTUM 210crystal monochromator2002-08-14MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 17-ID1.0APS17-ID

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
11.95501000.0530.05338.76.92786027860-1.5-3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.952.0299.20.5020.5022.96

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 DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT1.9534.2426401141699.530.219090.217270.2542RANDOM32.867
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]
-0.02-0.670.69
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.016
r_dihedral_angle_3_deg15.802
r_dihedral_angle_4_deg14.255
r_dihedral_angle_1_deg5.513
r_scangle_it2.437
r_scbond_it1.608
r_angle_refined_deg1.3
r_mcangle_it1.255
r_angle_other_deg0.926
r_mcbond_it0.745
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.016
r_dihedral_angle_3_deg15.802
r_dihedral_angle_4_deg14.255
r_dihedral_angle_1_deg5.513
r_scangle_it2.437
r_scbond_it1.608
r_angle_refined_deg1.3
r_mcangle_it1.255
r_angle_other_deg0.926
r_mcbond_it0.745
r_symmetry_vdw_refined0.535
r_symmetry_vdw_other0.287
r_nbd_refined0.213
r_nbd_other0.191
r_nbtor_refined0.183
r_xyhbond_nbd_refined0.154
r_mcbond_other0.126
r_symmetry_hbond_refined0.124
r_nbtor_other0.087
r_chiral_restr0.078
r_bond_refined_d0.01
r_gen_planes_refined0.004
r_bond_other_d0.001
r_gen_planes_other0.001
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2715
Nucleic Acid Atoms
Solvent Atoms203
Heterogen Atoms52

Software

Software
Software NamePurpose
ADSCdata collection
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
REFMACphasing