5HG5

EGFR (L858R, T790M, V948R) in complex with N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2860.1 M (5.0 uL of stock 1.0 M) Sodium acetate trihydrate (pH 7.50), 20.0 %w/v (20.0 uL of stock 50.0 %w/v) PEG 8000, 10.0 %v/v (5.0 uL of stock 100.0 %v/v) iso-propanol, 0.2 M (2.8571428571 uL of stock 3.5 M) Ammonium sulfate
Crystal Properties
Matthews coefficientSolvent content
2.0941.05

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 40.321α = 90
b = 70.002β = 90
c = 111.114γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray98PIXELDECTRIS PILATUS 6M2012-06-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 17-ID1.0APS17-ID

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
11.5259.2399.90.05417.96.44901420.2
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)
11.521.611000.5022.92.9

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)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 DIFFRACTIONTHROUGHOUT1.5259.234929748557233698.50.2060.2050.224RANDOM21.2
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]
6.2-3.86-2.34
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d18.8
c_scangle_it3.11
c_scbond_it2.15
c_mcangle_it1.85
c_mcbond_it1.19
c_angle_deg0.8
c_improper_angle_d0.64
c_bond_d0.004
c_bond_d_na
c_bond_d_prot
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d18.8
c_scangle_it3.11
c_scbond_it2.15
c_mcangle_it1.85
c_mcbond_it1.19
c_angle_deg0.8
c_improper_angle_d0.64
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 Atoms2503
Nucleic Acid Atoms
Solvent Atoms335
Heterogen Atoms11

Software

Software
Software NamePurpose
CNXrefinement
SCALAdata scaling
autoPROCdata scaling