6N2J
Tetrahydropyridopyrimidines as Covalent Inhibitors of KRAS-G12C
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-10-01 |
| Detector | DECTRIS PILATUS3 X 1M |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 40.250, 51.130, 90.120 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.840 - 1.800 |
| R-factor | 0.1335 |
| Rwork | 0.130 |
| R-free | 0.20370 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4lyj |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.895 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.900 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.056 | 0.259 |
| Rmeas | 0.102 | 0.293 |
| Rpim | 0.046 | 0.135 |
| Number of reflections | 17680 | 2300 |
| <I/σ(I)> | 11.22 | 2.9 |
| Completeness [%] | 99.0 | 99 |
| Redundancy | 4.76 | 4.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 277 | 0.1M Na Citrate, pH 5.0 29% PEG8000 0.2M Amm Acetate |
