6QDZ

P38 alpha complex with AR117045


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP9293PEG 3000, Calcium Chloride, CHES
Crystal Properties
Matthews coefficientSolvent content
2.2645.65

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 65.351α = 90
b = 73.99β = 90
c = 77.671γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 2M2011-12-04MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I04-10.9173DiamondI04-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)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
11.7327.997.40.1360.0990.0738.54.239035
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)
11.731.7782.12.0722.5751.3780.52.7

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 REPLACEMENTTHROUGHOUT1.7327.936804194796.410.205590.203460.2463RANDOM27.854
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]
-0.62-0.391.01
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.996
r_dihedral_angle_4_deg22.367
r_dihedral_angle_3_deg15.363
r_dihedral_angle_1_deg6.958
r_long_range_B_refined5.457
r_long_range_B_other5.424
r_scangle_other3.861
r_mcangle_it2.988
r_mcangle_other2.988
r_scbond_it2.426
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg33.996
r_dihedral_angle_4_deg22.367
r_dihedral_angle_3_deg15.363
r_dihedral_angle_1_deg6.958
r_long_range_B_refined5.457
r_long_range_B_other5.424
r_scangle_other3.861
r_mcangle_it2.988
r_mcangle_other2.988
r_scbond_it2.426
r_scbond_other2.425
r_mcbond_other1.969
r_mcbond_it1.968
r_angle_refined_deg1.912
r_angle_other_deg1.423
r_chiral_restr0.094
r_bond_refined_d0.014
r_gen_planes_refined0.012
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 Atoms2643
Nucleic Acid Atoms
Solvent Atoms157
Heterogen Atoms62

Software

Software
Software NamePurpose
REFMACrefinement
xia2data reduction
SCALAdata scaling
REFMACphasing