5YXZ
Co-crystal Structure of KRAS (G12C) covalently bound with Quinazoline based inhibitor JBI484
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 | 41.604, 53.089, 69.106 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.110 - 1.700 |
| R-factor | 0.20186 |
| Rwork | 0.200 |
| R-free | 0.23692 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5f2e |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.180 |
| 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] | 1.700 | 1.700 |
| Rmerge | 0.099 | 0.349 |
| Rpim | 0.048 | 0.214 |
| Number of reflections | 17506 | 1181 |
| <I/σ(I)> | 14.8 | |
| Completeness [%] | 96.2 | |
| Redundancy | 4.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 295 | 0.15M K Bromide, 30% w/v PEG MME 2000 |
