6N2J
Tetrahydropyridopyrimidines as Covalent Inhibitors of KRAS-G12C
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-10-01 |
Detector | DECTRIS PILATUS3 X 1M |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 40.250, 51.130, 90.120 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.840 - 1.800 |
R-factor | 0.1335 |
Rwork | 0.130 |
R-free | 0.20370 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4lyj |
RMSD bond length | 0.014 |
RMSD bond angle | 1.895 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 1.900 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.056 | 0.259 |
Rmeas | 0.102 | 0.293 |
Rpim | 0.046 | 0.135 |
Number of reflections | 17680 | 2300 |
<I/σ(I)> | 11.22 | 2.9 |
Completeness [%] | 99.0 | 99 |
Redundancy | 4.76 | 4.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5 | 277 | 0.1M Na Citrate, pH 5.0 29% PEG8000 0.2M Amm Acetate |