6PGP
Crystal structure of human KRAS G12C covalently bound to a quinazolinone inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-09-09 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 1 |
| Unit cell lengths | 33.420, 39.606, 62.451 |
| Unit cell angles | 76.91, 81.38, 77.30 |
Refinement procedure
| Resolution | 35.000 - 1.500 |
| R-factor | 0.19123 |
| Rwork | 0.190 |
| R-free | 0.21646 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.186 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.000 | 1.550 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmeas | 0.053 | 0.680 |
| Number of reflections | 41460 | 2234 |
| <I/σ(I)> | 12.67 | 1.55 |
| Completeness [%] | 85.0 | 46 |
| Redundancy | 1.8 | 1.7 |
| CC(1/2) | 0.998 | 0.669 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2 M calcium acetate, 25% PEG 3350 |
