6P8Y
Crystal structure of human KRAS G12C covalently bound to an acryloylazetidine acetamide inhibitor.
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 | CCD |
| Collection date | 2016-07-13 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 33.756, 106.045, 39.900 |
| Unit cell angles | 90.00, 93.90, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.310 |
| R-factor | 0.23899 |
| Rwork | 0.237 |
| R-free | 0.26902 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.038 |
| Data reduction software | DENZO (v2.3.9) |
| Data scaling software | SCALEPACK (v2.3.9) |
| Phasing software | PHASER (v2.5.6) |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.380 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmeas | 0.212 | 0.569 |
| Rpim | 0.090 | 0.244 |
| Number of reflections | 12295 | 1214 |
| <I/σ(I)> | 5.9 | 3.07 |
| Completeness [%] | 96.9 | 97.9 |
| Redundancy | 5.8 | 4.8 |
| CC(1/2) | 0.815 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 293 | 0.2M Ammonium acetate, 0.1M Sodium citrate pH5.6, 32% PEG4000, 0.005M Magnesium chloride |
