7RP3
Crystal structure of GNE-1952 alkylated KRAS G12C in complex with 2H11 CLAMP
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL12-2 |
| Synchrotron site | SSRL |
| Beamline | BL12-2 |
| Temperature [K] | 93 |
| Detector technology | PIXEL |
| Collection date | 2019-07-24 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 59.236, 74.330, 77.880 |
| Unit cell angles | 90.00, 104.87, 90.00 |
Refinement procedure
| Resolution | 33.577 - 2.000 |
| R-factor | 0.1928 |
| Rwork | 0.191 |
| R-free | 0.23390 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4dsu 3r1g |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.952 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.12-2829_final) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 45.360 | 45.360 | 2.110 |
| High resolution limit [Å] | 2.000 | 6.320 | 2.000 |
| Rmerge | 0.045 | 0.024 | 0.426 |
| Rmeas | 0.054 | 0.029 | 0.504 |
| Rpim | 0.028 | 0.015 | 0.267 |
| Total number of observations | 4882 | 22570 | |
| Number of reflections | 83629 | 1416 | 6367 |
| <I/σ(I)> | 15.5 | 39.8 | 2.9 |
| Completeness [%] | 98.1 | 97.4 | 98.8 |
| Redundancy | 3.5 | 3.4 | 3.5 |
| CC(1/2) | 0.999 | 0.999 | 0.886 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 292 | 0.10% n-Octyl-B-D-glucoside, 0.1 M sodium citrate pH 5.5, 22% PEG 3350 |
