8FV3
EGFR(T790M/V948R) in complex with compound 1 (LN4503)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS-II BEAMLINE 17-ID-2 |
Synchrotron site | NSLS-II |
Beamline | 17-ID-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-08-21 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.97933 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 72.370, 103.224, 87.140 |
Unit cell angles | 90.00, 101.48, 90.00 |
Refinement procedure
Resolution | 65.800 - 2.100 |
R-factor | 0.1907 |
Rwork | 0.190 |
R-free | 0.22610 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.018 |
RMSD bond angle | 1.153 |
Data reduction software | xia2 |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 65.820 | 2.150 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.091 | 0.631 |
Rmeas | 0.101 | 0.702 |
Rpim | 0.044 | 0.303 |
Total number of observations | 22753 | |
Number of reflections | 73374 | 4479 |
<I/σ(I)> | 10.5 | 2.5 |
Completeness [%] | 99.9 | |
Redundancy | 5.1 | 5.1 |
CC(1/2) | 0.996 | 0.850 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 298 | Bis-Tris (100mM) at pH 5.5, 25% PEG3350, Water and TCEP (5mM) |