4LYH
Crystal Structure of small molecule vinylsulfonamide 9 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 | 2012-11-13 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 68.029, 83.525, 86.975 |
| Unit cell angles | 90.00, 111.13, 90.00 |
Refinement procedure
| Resolution | 19.122 - 1.371 |
| R-factor | 0.1653 |
| Rwork | 0.165 |
| R-free | 0.18820 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.023 |
| RMSD bond angle | 1.932 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (2.5.2) |
| Refinement software | PHENIX (dev_1402) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.390 |
| High resolution limit [Å] | 1.370 | 1.370 |
| Rmerge | 0.051 | 0.363 |
| Number of reflections | 94659 | |
| <I/σ(I)> | 21.547 | 3.675 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 3.9 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 1.9M (NH4)2SO4, 0.2M NaCl, 0.1M Na-cacodylate, pH 6.5, vapor diffusion, hanging drop, temperature 293K |
