8AFD
CRYSTAL STRUCTURE OF BIT-BLOCKED KRAS-G12V-S39C IN COMPLEX WITH COMPOUND 20a
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-02-25 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.999882 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 94.891, 98.614, 148.116 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 32.560 - 1.633 |
| R-factor | 0.2325 |
| Rwork | 0.231 |
| R-free | 0.26540 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7U90 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.950 |
| Data reduction software | XDS |
| Data scaling software | STARANISO |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.8 (3-FEB-2022)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 74.058 | 1.853 |
| High resolution limit [Å] | 1.633 | 1.633 |
| Rmerge | 0.118 | 1.187 |
| Number of reflections | 47959 | 2399 |
| <I/σ(I)> | 12.1 | 1.8 |
| Completeness [%] | 55.7 | 8.9 |
| Redundancy | 12.6 | 9.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 297 | 100mM PCB pH 5.9, 20% PEG 1500 |
