8DNK
Crystal structure of human KRAS G12C covalently bound with Taiho WO2020/085493A1 compound 6
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 | 2020-12-18 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.99999 |
Spacegroup name | P 2 3 |
Unit cell lengths | 91.181, 91.181, 91.181 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.230 |
R-factor | 0.1837 |
Rwork | 0.181 |
R-free | 0.23540 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6oim |
RMSD bond length | 0.013 |
RMSD bond angle | 1.851 |
Data reduction software | DIALS (v1.14.3) |
Data scaling software | xia2 (v0.5.902) |
Phasing software | PHASER (v2.8.3) |
Refinement software | REFMAC (v5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 64.480 | 2.270 |
High resolution limit [Å] | 2.230 | 2.230 |
Number of reflections | 12603 | 627 |
<I/σ(I)> | 11.8 | 2.4 |
Completeness [%] | 100.0 | 100 |
Redundancy | 38.4 | 40.1 |
CC(1/2) | 0.998 | 0.757 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 0.1 M TRIS pH 8.5, 2.0 M Ammonium sulfate |