9E9H
Crystal structure of human KRAS G12C covalently bound to DEL triazine compound 5
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-02-05 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 40.715, 40.715, 341.304 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 30.000 - 1.650 |
| R-factor | 0.21066 |
| Rwork | 0.209 |
| R-free | 0.24989 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.176 |
| Data reduction software | XDS (2015) |
| Data scaling software | XDS (2015) |
| Phasing software | PHASER (2.5.6) |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.750 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.048 | 0.461 |
| Number of reflections | 34847 | 4184 |
| <I/σ(I)> | 12.34 | 1.96 |
| Completeness [%] | 91.9 | 68.5 |
| Redundancy | 3.5 | 3.4 |
| CC(1/2) | 0.998 | 0.861 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.001M calcium chloride, 0.1M MES pH6.5, 30% PEG 4000 |
