2J6M

Crystal structure of EGFR kinase domain in complex with AEE788


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.51.2M NAK TARTRATE, 0.1M HEPES 7.5, pH 7.50
Crystal Properties
Matthews coefficientSolvent content
3.464

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 145.309α = 90
b = 145.309β = 90
c = 145.309γ = 90
Symmetry
Space GroupI 2 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMIRRORS2006-08-21MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 24-ID-CAPS24-ID-C

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge 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
13.15096.70.0722.56.49135-3
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)
13.13.3483.80.3833.2

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation 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 REPLACEMENTTHROUGHOUTPDB ENTRY 1M173.125863646796.70.2020.1990.249RANDOM52.91
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_dihedral_angle_2_deg41.485
r_dihedral_angle_3_deg18.773
r_dihedral_angle_4_deg15.653
r_mcangle_it5.087
r_scangle_it5.067
r_scbond_it3.19
r_mcbond_it2.729
r_dihedral_angle_1_deg2.367
r_angle_refined_deg1.57
r_symmetry_hbond_refined0.431
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.485
r_dihedral_angle_3_deg18.773
r_dihedral_angle_4_deg15.653
r_mcangle_it5.087
r_scangle_it5.067
r_scbond_it3.19
r_mcbond_it2.729
r_dihedral_angle_1_deg2.367
r_angle_refined_deg1.57
r_symmetry_hbond_refined0.431
r_nbtor_refined0.345
r_nbd_refined0.308
r_symmetry_vdw_refined0.286
r_xyhbond_nbd_refined0.242
r_chiral_restr0.121
r_bond_refined_d0.01
r_gen_planes_refined0.01
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2433
Nucleic Acid Atoms
Solvent Atoms66
Heterogen Atoms33

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling
PHASERphasing