6USX
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 | 2019-01-30 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 2 2 2 |
| Unit cell lengths | 88.570, 156.490, 62.980 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.510 - 2.270 |
| Rwork | 0.187 |
| R-free | 0.24980 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4l8g.pdb |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.945 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.420 |
| High resolution limit [Å] | 2.270 | 2.270 |
| Rmeas | 0.250 | 0.250 |
| Rpim | 0.135 | 0.135 |
| Number of reflections | 32164 | 2587 |
| <I/σ(I)> | 9.72 | 4.7 |
| Completeness [%] | 84.7 | 69 |
| Redundancy | 3.65 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.4 | 293 | 29% PEG8K 0.1M NaCitrate pH 5.4 0.2M Amm Acetate |
