4M1S
Crystal Structure of small molecule vinylsulfonamide 13 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 | 2011-10-12 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9999 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 68.493, 84.821, 86.778 |
| Unit cell angles | 90.00, 110.93, 90.00 |
Refinement procedure
| Resolution | 21.945 - 1.552 |
| R-factor | 0.1802 |
| Rwork | 0.180 |
| R-free | 0.19680 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3gft |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.153 |
| 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 | 1.580 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Rmerge | 0.036 | 0.392 |
| Number of reflections | 66360 | |
| <I/σ(I)> | 28.644 | 2.949 |
| Completeness [%] | 99.4 | 99.3 |
| Redundancy | 3.6 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 293 | 32% PEG4000, 0.2M NH4CH3COO, 0.1M Na-citrate, pH 5.6, vapor diffusion, hanging drop, temperature 293K |
