4M1T
Crystal Structure of small molecule vinylsulfonamide 14 covalently bound to K-Ras G12C
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.2.2 |
| Synchrotron site | ALS |
| Beamline | 8.2.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-04-13 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 68.166, 83.480, 85.747 |
| Unit cell angles | 90.00, 110.63, 90.00 |
Refinement procedure
| Resolution | 24.789 - 1.703 |
| R-factor | 0.1713 |
| Rwork | 0.170 |
| R-free | 0.20240 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3gft |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.981 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (2.3.0) |
| Refinement software | PHENIX (dev_1402) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.000 | 1.730 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.041 | 0.443 |
| Number of reflections | 48946 | |
| <I/σ(I)> | 27.443 | 3.067 |
| Completeness [%] | 100.0 | 99.8 |
| Redundancy | 3.7 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 293 | 30% PEG4000, 0.2M NH4CH3COO, 0.1M Na-citrate, pH 5.6, vapor diffusion, hanging drop, temperature 293K |
