5V9L
KRAS G12C in bound to quinazoline based switch II pocket (SWIIP) binder
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-02-16 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 63 |
| Unit cell lengths | 85.062, 85.062, 130.542 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 48.853 - 1.981 |
| R-factor | 0.1741 |
| Rwork | 0.171 |
| R-free | 0.22550 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4obe |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.978 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.010 |
| High resolution limit [Å] | 1.980 | 5.370 | 1.980 |
| Rmerge | 0.071 | 0.046 | 1.003 |
| Rmeas | 0.076 | 0.049 | 1.098 |
| Rpim | 0.027 | 0.018 | 0.441 |
| Total number of observations | 298646 | ||
| Number of reflections | 37066 | 1831 | |
| <I/σ(I)> | 7.5 | ||
| Completeness [%] | 99.7 | 98.6 | 99 |
| Redundancy | 8.1 | 7.9 | 6 |
| CC(1/2) | 0.995 | 0.698 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 7.1 | 277 | 1.6M sodium phosphate monobasic monohydrate, potassium phosphate dibasic pH7.1 |
