4LYJ
Crystal Structure of small molecule vinylsulfonamide 9 covalently bound to K-Ras G12C, alternative space group
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 | 2012-11-14 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 38.775, 43.195, 87.536 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 24.179 - 1.927 |
| R-factor | 0.1821 |
| Rwork | 0.179 |
| R-free | 0.20690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3gft |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.959 |
| 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] | 25.000 | 1.960 |
| High resolution limit [Å] | 1.930 | 1.930 |
| Rmerge | 0.170 | 0.382 |
| Number of reflections | 11573 | |
| <I/σ(I)> | 10.209 | 4.702 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7 | 7.1 |
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 |
