8DNJ
Crystal structure of human KRAS G12C covalently bound with AstraZeneca WO2020/178282A1 compound 76
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 1 21 1 |
Unit cell lengths | 37.594, 112.162, 57.821 |
Unit cell angles | 90.00, 96.80, 90.00 |
Refinement procedure
Resolution | 30.000 - 1.810 |
R-factor | 0.2418 |
Rwork | 0.239 |
R-free | 0.28890 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6oim |
RMSD bond length | 0.003 |
RMSD bond angle | 1.323 |
Data reduction software | DIALS (v1.14.13) |
Data scaling software | xia2 (v0.5.092) |
Phasing software | PHASER (v2.8.3) |
Refinement software | REFMAC (v5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 112.110 | 1.840 |
High resolution limit [Å] | 1.810 | 1.810 |
Number of reflections | 43236 | 1996 |
<I/σ(I)> | 4.8 | 1.1 |
Completeness [%] | 99.8 | 95.2 |
Redundancy | 6.3 | 5.3 |
CC(1/2) | 0.948 | 0.564 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.001M MgCl2, 0.1 M MES pH 6.5, 30% PEG 4000, 10% Ethanol |