8A2D
EGFR kinase domain (L858R/V948R) in complex with 2-[4-(difluoromethyl)-6-[2-[4-[[4-(hydroxymethyl)-1-piperidyl]methyl]phenyl]ethynyl]-7-methyl-indazol-2-yl]-2-spiro[6,7-dihydropyrrolo[1,2-c]imidazole-5,1'-cyclopropane]-1-yl-N-thiazol-2-yl-acetamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-09-12 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9999 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 119.619, 34.951, 83.934 |
Unit cell angles | 90.00, 128.81, 90.00 |
Refinement procedure
Resolution | 65.400 - 1.110 |
R-factor | 0.164 |
Rwork | 0.163 |
R-free | 0.17880 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 8a27 |
RMSD bond length | 0.021 |
RMSD bond angle | 2.278 |
Data reduction software | XDS |
Data scaling software | STARANISO |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 65.400 | 1.160 |
High resolution limit [Å] | 1.110 | 1.120 |
Number of reflections | 90192 | 4748 |
<I/σ(I)> | 11.2 | |
Completeness [%] | 90.3 | |
Redundancy | 3.6 | |
CC(1/2) | 1.000 | 0.670 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 20% PEG Smear High, 0.1M MES |