2H8H

Src kinase in complex with a quinazoline inhibitor


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
otherIn House

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.528850 mM PIPES pH 6.5, 10 mM DTT, 100 mM sodium chloride and 4 to 9% PEG4000 (w/v), VAPOR DIFFUSION, SITTING DROP, temperature 288K
Crystal Properties
Matthews coefficientSolvent content
2.58494752.416824

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 49.806α = 90
b = 72.467β = 90
c = 171.566γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 4toroidal focusing mirror2003-11-27MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-41.5418ESRFID14-4

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
12.249.895.490.0830.1153.42936511
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)
12.22.3297.20.5860.7883.34508

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (F)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTIn House2.247.6712936529365156695.490.206860.203510.27216RANDOM34.121
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]
1.790.46-2.25
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.339
r_dihedral_angle_4_deg21.777
r_dihedral_angle_3_deg17.139
r_dihedral_angle_1_deg6.897
r_scangle_it2.91
r_scbond_it1.842
r_angle_refined_deg1.444
r_mcangle_it1.394
r_angle_other_deg1.026
r_mcbond_it0.84
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.339
r_dihedral_angle_4_deg21.777
r_dihedral_angle_3_deg17.139
r_dihedral_angle_1_deg6.897
r_scangle_it2.91
r_scbond_it1.842
r_angle_refined_deg1.444
r_mcangle_it1.394
r_angle_other_deg1.026
r_mcbond_it0.84
r_symmetry_vdw_other0.256
r_nbd_refined0.203
r_symmetry_hbond_refined0.196
r_nbtor_refined0.187
r_nbd_other0.186
r_xyhbond_nbd_refined0.166
r_mcbond_other0.144
r_nbtor_other0.088
r_chiral_restr0.081
r_symmetry_vdw_refined0.077
r_xyhbond_nbd_other0.035
r_bond_refined_d0.013
r_gen_planes_refined0.005
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3581
Nucleic Acid Atoms
Solvent Atoms221
Heterogen Atoms38

Software

Software
Software NamePurpose
REFMACrefinement
ADSCdata collection
MOSFLMdata reduction
AMoREphasing