6QUW
Crystal Structure of KRAS-G12D in Complex with Natural Product-Like Compound 9b
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-07-12 |
| Detector | DECTRIS PILATUS 2M-F |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.539, 72.097, 54.616 |
| Unit cell angles | 90.00, 103.31, 90.00 |
Refinement procedure
| Resolution | 35.900 - 1.242 |
| R-factor | 0.194 |
| Rwork | 0.193 |
| R-free | 0.21000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.140 |
| Data reduction software | XDS ((VERSION Jan 26) |
| Data scaling software | autoPROC ((Version 1.1.7)) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.150 | 1.342 |
| High resolution limit [Å] | 1.242 | 1.242 |
| Rmerge | 0.032 | 0.751 |
| Number of reflections | 61942 | |
| <I/σ(I)> | 16.1 | 1.4 |
| Completeness [%] | 68.6 | 16.6 |
| Redundancy | 3.4 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.4 | 277 | 52% MPD, 0.06 M MES |
