5YY1
Co-crystal Structure of KRAS (G12C) covalently bound with Quinazoline based inhibitor JBI739
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2017-07-18 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 40.391, 51.730, 89.242 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.770 - 1.690 |
| R-factor | 0.19918 |
| Rwork | 0.197 |
| R-free | 0.23482 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5f2e |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.222 |
| Data reduction software | HKL-2000 (v706) |
| Data scaling software | HKL-2000 (v706) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.760 |
| High resolution limit [Å] | 1.690 | 1.690 |
| Rmerge | 0.092 | 0.359 |
| Rpim | 0.046 | 0.234 |
| Number of reflections | 21722 | 2303 |
| <I/σ(I)> | 15.7 | |
| Completeness [%] | 96.2 | |
| Redundancy | 4.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 295 | 0.01M tri-Sodium citrate, 33% (w/v) PEG 6000 |
