4LV6
Crystal Structure of small molecule disulfide 4 covalently bound to K-Ras G12C
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.2.1 |
| Synchrotron site | ALS |
| Beamline | 8.2.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-12-17 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 1 |
| Unit cell lengths | 33.140, 39.320, 62.790 |
| Unit cell angles | 77.33, 81.21, 77.35 |
Refinement procedure
| Resolution | 19.504 - 1.500 |
| R-factor | 0.1579 |
| Rwork | 0.157 |
| R-free | 0.18680 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.256 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (2.2.4) |
| Refinement software | PHENIX (dev_1402) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.530 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.068 | 0.319 |
| Number of reflections | 46311 | |
| <I/σ(I)> | 14.661 | 3.583 |
| Completeness [%] | 96.3 | 92.8 |
| Redundancy | 3.9 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 22% PEG8000, 0.1M CaCl2, 0.1M TRIS, pH 7.5, vapor diffusion, hanging drop, temperature 293K |
