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 |