6PGP
Crystal structure of human KRAS G12C covalently bound to a quinazolinone inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-09-09 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 1.0000 |
Spacegroup name | P 1 |
Unit cell lengths | 33.420, 39.606, 62.451 |
Unit cell angles | 76.91, 81.38, 77.30 |
Refinement procedure
Resolution | 35.000 - 1.500 |
R-factor | 0.19123 |
Rwork | 0.190 |
R-free | 0.21646 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 1.186 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 35.000 | 1.550 |
High resolution limit [Å] | 1.500 | 1.500 |
Rmeas | 0.053 | 0.680 |
Number of reflections | 41460 | 2234 |
<I/σ(I)> | 12.67 | 1.55 |
Completeness [%] | 85.0 | 46 |
Redundancy | 1.8 | 1.7 |
CC(1/2) | 0.998 | 0.669 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2 M calcium acetate, 25% PEG 3350 |