12LA
Crystal structure of human KRAS G12C covalently bound to 4-methyl-thiazol-5-yl piperidine compound 4
This is a non-PDB format compatible entry.
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 | 2024-12-13 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.00000 |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 93.699, 93.699, 120.826 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 30.000 - 1.100 |
| R-factor | 0.18013 |
| Rwork | 0.180 |
| R-free | 0.19054 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.478 |
| Data reduction software | XDS (v2022) |
| Data scaling software | XDS (v2022) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.170 |
| High resolution limit [Å] | 1.100 | 1.100 |
| Rmerge | 0.050 | 1.144 |
| Number of reflections | 158273 | 24822 |
| <I/σ(I)> | 14.02 | 1.13 |
| Completeness [%] | 99.4 | 96.5 |
| Redundancy | 4.83 | 3.88 |
| CC(1/2) | 0.999 | 0.522 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 200mM lithium sulfate, 100mM TRIS, 30% PEG 4000, 5mM magnesium chloride |
