12LB
Crystal structure of human KRAS G12C covalently bound to 1,4-dimethyl-pyrazol-5-yl piperidine compound 5
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 19-ID |
| Synchrotron site | NSLS-II |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-09-27 |
| Detector | DECTRIS EIGER2 XE 9M |
| Wavelength(s) | 0.97856 |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 94.188, 94.188, 122.012 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 30.000 - 1.260 |
| R-factor | 0.1933 |
| Rwork | 0.193 |
| R-free | 0.20645 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.447 |
| 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 | 1.340 |
| High resolution limit [Å] | 1.260 | 1.260 |
| Rmerge | 0.142 | 0.822 |
| Number of reflections | 105547 | 15194 |
| <I/σ(I)> | 8.39 | 1.81 |
| Completeness [%] | 97.2 | 86.7 |
| Redundancy | 5.88 | 2.85 |
| CC(1/2) | 0.987 | 0.637 |
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 |
