9O0R
Crystal structure of wild-type KRAS (GDP-bound) in complex with MRTX849 (adagrasib)
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-E |
| Synchrotron site | APS |
| Beamline | 24-ID-E |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-07-14 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 1 |
| Unit cell lengths | 40.880, 42.598, 54.483 |
| Unit cell angles | 94.38, 98.61, 106.70 |
Refinement procedure
| Resolution | 53.440 - 1.810 |
| R-factor | 0.2089 |
| Rwork | 0.206 |
| R-free | 0.24750 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.161 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.21.1_5286) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.440 | 1.840 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.167 | 0.556 |
| Rmeas | 0.201 | 0.665 |
| Rpim | 0.110 | 0.360 |
| Number of reflections | 28922 | 1433 |
| <I/σ(I)> | 5.5 | 1.4 |
| Completeness [%] | 91.0 | 75.3 |
| Redundancy | 3.3 | 3 |
| CC(1/2) | 0.967 | 0.817 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 45 mM zinc acetate, 18% PEG 3350, 40 mM trans-4-hydroxy-L-proline |
