6UT0
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 | 2017-11-29 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 74.918, 61.800, 76.050 |
| Unit cell angles | 90.00, 111.37, 90.00 |
Refinement procedure
| Resolution | 28.321 - 1.940 |
| Rwork | 0.175 |
| R-free | 0.22200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4l8g.pdb |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.787 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHENIX |
| Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.990 |
| High resolution limit [Å] | 1.940 | 1.940 |
| Rmerge | 0.076 | 0.210 |
| Rmeas | 0.235 | |
| Rpim | 0.102 | |
| Number of reflections | 47734 | 3042 |
| <I/σ(I)> | 15.8 | 5.7 |
| Completeness [%] | 96.3 | 92.8 |
| Redundancy | 6.45 | 5.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 32% PEG 4K 0.1M NaOAc (unbuffered) 8% 2-Propanol |
