6PGO
Crystal structure of human KRAS G12C covalently bound to a phthalazine inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-07-13 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 79.565, 106.329, 33.736 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.600 |
| R-factor | 0.21768 |
| Rwork | 0.217 |
| R-free | 0.23106 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.171 |
| Data reduction software | DENZO (v2.3.8) |
| Data scaling software | SCALEPACK (v2.3.9) |
| Phasing software | PHASER (v2.5.6) |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.660 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmeas | 0.129 | 0.397 |
| Rpim | 0.055 | 0.187 |
| Number of reflections | 38777 | 3611 |
| <I/σ(I)> | 9.9 | 4.05 |
| Completeness [%] | 99.0 | 95.4 |
| Redundancy | 4.7 | 4.1 |
| CC(1/2) | 0.891 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 293 | 0.2M ammonium acetate, 0.1M sodium citrate pH5.6, 32% PEG 400, 5mM magnesium chloride |
