5V71
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 | 2016-12-08 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 3 |
| Unit cell lengths | 84.933, 84.933, 130.785 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 40.391 - 2.228 |
| R-factor | 0.1717 |
| Rwork | 0.169 |
| R-free | 0.22800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4obe |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.003 |
| 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 | 2.270 |
| High resolution limit [Å] | 2.230 | 6.050 | 2.230 |
| Rmerge | 0.183 | 0.060 | 1.536 |
| Rmeas | 0.195 | 0.064 | 1.697 |
| Rpim | 0.068 | 0.022 | 0.706 |
| Total number of observations | 399357 | ||
| Number of reflections | 51433 | ||
| <I/σ(I)> | 3.6 | ||
| Completeness [%] | 99.8 | 99.8 | 99.7 |
| Redundancy | 7.8 | 8.7 | 5 |
| CC(1/2) | 0.998 | 0.476 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 6.9 | 277 | 1.8M sodium phosphate monobasic monohydrate, potassium phosphate dibasic pH6.9 |
