8TJL
EGFR kinase in complex with pyrazolopyrimidine covalent inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-E |
Synchrotron site | APS |
Beamline | 24-ID-E |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-09-20 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.97918 |
Spacegroup name | I 2 3 |
Unit cell lengths | 145.629, 145.629, 145.629 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 59.450 - 2.700 |
R-factor | 0.1977 |
Rwork | 0.196 |
R-free | 0.23230 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.004 |
RMSD bond angle | 0.622 |
Data reduction software | xia2 |
Data scaling software | xia2 |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 72.810 | 2.750 |
High resolution limit [Å] | 2.700 | 2.700 |
Rmerge | 0.111 | 0.940 |
Rmeas | 0.124 | 1.042 |
Rpim | 0.054 | 0.445 |
Total number of observations | 73578 | 3878 |
Number of reflections | 14292 | 729 |
<I/σ(I)> | 13.4 | 1.4 |
Completeness [%] | 99.9 | |
Redundancy | 5.1 | 5.3 |
CC(1/2) | 0.996 | 0.570 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 0.1 M MES pH 6.5, 0.8 M sodium citrate |