9DMM
Crystal structure of human KRAS G12C covalently bound to Divarasib (GDC6036)
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 2.0.1 |
| Synchrotron site | ALS |
| Beamline | 2.0.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-04-19 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.02978 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 45.893, 59.626, 61.748 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.620 - 1.900 |
| R-factor | 0.1728 |
| Rwork | 0.170 |
| R-free | 0.22780 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.141 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.21.1_5286) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.890 | 1.830 |
| High resolution limit [Å] | 1.790 | 1.790 |
| Rmerge | 0.302 | 0.966 |
| Rmeas | 0.398 | 1.049 |
| Rpim | 0.158 | 0.404 |
| Total number of observations | 103391 | 6103 |
| Number of reflections | 16479 | 964 |
| <I/σ(I)> | 5.7 | 2.2 |
| Completeness [%] | 99.6 | |
| Redundancy | 6.3 | 6.3 |
| CC(1/2) | 0.945 | 0.793 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 1mM MgCl2, 0.1M MES, 30% PEG4000 |
