3COI

Crystal structure of p38delta kinase


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.527710% Glycerol, 20mM Hepes pH 7.5, 150mM Sodium chloride, 10mM Methionine, VAPOR DIFFUSION, SITTING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
2.8556.78

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 66.271α = 90
b = 71.305β = 90
c = 97.933γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMAR CCD 165 mmKV mirrors2003-11-06MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 31-ID0.9794APS31-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
12.093597.30.120.1210.65.72741526.3
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)
2.092.282.60.6270.6274.64.43318

Refinement

Statistics
Diffraction IDStructure Solution 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 REPLACEMENTPDB entry 2OZA2.093527352136897.30.2080.2080.242Random
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]
RMS Deviations
KeyRefinement Restraint Deviation
r_angle_refined_deg1.263
r_bond_refined_d0.011
r_bond_d_na
r_bond_d_prot
r_angle_d_na
r_angle_d_prot
r_angle_deg
r_angle_deg_na
r_angle_deg_prot
r_dihedral_angle_d
RMS Deviations
KeyRefinement Restraint Deviation
r_angle_refined_deg1.263
r_bond_refined_d0.011
r_bond_d_na
r_bond_d_prot
r_angle_d_na
r_angle_d_prot
r_angle_deg
r_angle_deg_na
r_angle_deg_prot
r_dihedral_angle_d
r_dihedral_angle_d_na
r_dihedral_angle_d_prot
r_improper_angle_d
r_improper_angle_d_na
r_improper_angle_d_prot
r_mcbond_it
r_mcangle_it
r_scbond_it
r_scangle_it
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2758
Nucleic Acid Atoms
Solvent Atoms175
Heterogen Atoms

Software

Software
Software NamePurpose
MAR345data collection
EPMRphasing
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling