6P8W
Crystal structure of human KRAS G12C covalently bound to an acryloylazetidine acetamide inhibitor.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-05-27 |
Detector | RIGAKU SATURN 92 |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 |
Unit cell lengths | 32.848, 39.084, 61.847 |
Unit cell angles | 78.30, 81.43, 77.30 |
Refinement procedure
Resolution | 30.000 - 2.100 |
R-factor | 0.23215 |
Rwork | 0.230 |
R-free | 0.27689 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 0.966 |
Data reduction software | DENZO (v2.3.8) |
Data scaling software | SCALEPACK (v2.3.8) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.180 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmeas | 0.096 | 0.348 |
Rpim | 0.068 | 0.246 |
Number of reflections | 17067 | 1370 |
<I/σ(I)> | 10.2 | 3.05 |
Completeness [%] | 93.9 | 78.5 |
Redundancy | 1.9 | 1.8 |
CC(1/2) | 0.837 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.2M Calcium chloride, 0.1M MES pH6.5, 30% PEG4000 |