1BL6

THE COMPLEX STRUCTURE OF THE MAP KINASE P38/SB216995


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
otherMAP KINASE P38

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.4THE PROTEIN CRYSTALLIZED IN 18% PEG 8000, 0.2M MG(OAC)2, 0.1M HEPES, PH 7.0. THE PROTEIN CONCENTRATION WAS ~10MG/ML IN A BUFFER OF 50MM NACL, 1MM EDTA, 10MM DTT, 1MM BENZAMIDINE, 1UM PEPSTATIN, 10UG/ML LEUPEPTIN, 25MM HEPES, PH 7.4.
Crystal Properties
Matthews coefficientSolvent content
2.9258

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 45.57α = 90
b = 84.71β = 90
c = 123.54γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATERIGAKU RAXIS IICMIRRORS1997-01-07MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RU300

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
12.4538.298.20.0542118.818307-3
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)
2.452.5490.10.3243.6

Refinement

Statistics
Diffraction IDStructure Solution MethodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTMAP KINASE P382.5202180980.1850.1850.251RANDOM45.8
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
x_dihedral_angle_d25.54
x_angle_deg1.365
x_improper_angle_d0.677
x_bond_d0.008
x_bond_d_na
x_bond_d_prot
x_angle_d
x_angle_d_na
x_angle_d_prot
x_angle_deg_na
RMS Deviations
KeyRefinement Restraint Deviation
x_dihedral_angle_d25.54
x_angle_deg1.365
x_improper_angle_d0.677
x_bond_d0.008
x_bond_d_na
x_bond_d_prot
x_angle_d
x_angle_d_na
x_angle_d_prot
x_angle_deg_na
x_angle_deg_prot
x_dihedral_angle_d_na
x_dihedral_angle_d_prot
x_improper_angle_d_na
x_improper_angle_d_prot
x_mcbond_it
x_mcangle_it
x_scbond_it
x_scangle_it
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2833
Nucleic Acid Atoms
Solvent Atoms72
Heterogen Atoms22

Software

Software
Software NamePurpose
AMoREphasing
X-PLORrefinement
DENZOdata reduction
SCALEPACKdata scaling
CCP4phasing