6USZ
Identification of the Clinical Development Candidate MRTX849, a Covalent KRASG12C Inhibitor for the Treatment of Cancer
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-05-24 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 39.769, 50.900, 89.649 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.749 - 2.030 |
| Rwork | 0.132 |
| R-free | 0.22570 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4L8G.pdb |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.967 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.080 |
| High resolution limit [Å] | 2.030 | 2.030 |
| Rmerge | 0.117 | 0.249 |
| Rpim | 0.115 | |
| Number of reflections | 12000 | 850 |
| <I/σ(I)> | 11.16 | 6.1 |
| Completeness [%] | 93.8 | 92.4 |
| Redundancy | 6.46 | 6.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 293 | 23% PEG8K 0.1M NaCitrate pH 4.6 0.2M Amm Acetate |
