8H7X
Crystal structure of EGFR T790M/C797S mutant in complex with brigatinib
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SPRING-8 BEAMLINE BL26B2 |
Synchrotron site | SPring-8 |
Beamline | BL26B2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2019-07-18 |
Detector | RAYONIX MX225-HS |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 50.100, 90.110, 165.310 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.946 - 3.404 |
R-factor | 0.1889 |
Rwork | 0.181 |
R-free | 0.25570 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5xgn |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHENIX |
Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.950 | 3.610 |
High resolution limit [Å] | 3.400 | 3.400 |
Number of reflections | 10814 | 1729 |
<I/σ(I)> | 11.2 | |
Completeness [%] | 99.9 | 100 |
Redundancy | 7.2 | 7.3 |
CC(1/2) | 0.996 | 0.764 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 0.2M sodium tartrate dibasic dihydrate, 22% PEG 3350 |