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 |