5U8L

Crystal structure of EGFR kinase domain in complex with a sulfonyl fluoride probe XO44


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP277Salt: 0.2 M Ammonium sulfate Buffer: 0.1 M HEPES (pH 7.50) Precipitant: 20.0 %w/v PEG 8000 Precipitant: 5.7 %v/v iso-propanol
Crystal Properties
Matthews coefficientSolvent content
2.0740.71

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 40.364α = 90
b = 69.977β = 90
c = 110.403γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray98PIXELDECTRIS PILATUS3 S 6M2016-04-11MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 17-ID1APS17-ID

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)CC (Half)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
11.41110.499.90.10.99710.26.55836818.2
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.411.4899.61.0880.8382.36.6

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 REPLACEMENTTHROUGHOUT1.659.1142092203899.90.190.1890.202RANDOM22.5
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]
10.46-5.34-5.12
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d18.3
c_scangle_it3.41
c_scbond_it2.28
c_mcangle_it1.91
c_mcbond_it1.21
c_angle_deg0.8
c_improper_angle_d0.66
c_bond_d0.004
c_bond_d_na
c_bond_d_prot
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d18.3
c_scangle_it3.41
c_scbond_it2.28
c_mcangle_it1.91
c_mcbond_it1.21
c_angle_deg0.8
c_improper_angle_d0.66
c_bond_d0.004
c_bond_d_na
c_bond_d_prot
c_angle_d
c_angle_d_na
c_angle_d_prot
c_angle_deg_na
c_angle_deg_prot
c_dihedral_angle_d_na
c_dihedral_angle_d_prot
c_improper_angle_d_na
c_improper_angle_d_prot
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2399
Nucleic Acid Atoms
Solvent Atoms263
Heterogen Atoms11

Software

Software
Software NamePurpose
CNXrefinement
XDSdata reduction
Aimlessdata scaling
CNXphasing