7ACH
CRYSTAL STRUCTURE OF ACTIVE KRAS G12D (GPPCP) IN COMPLEX WITH THE SOAKED DIMERIC INHIBITOR BI-5747
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-02-10 |
| Detector | RIGAKU |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 43.018, 72.773, 54.437 |
| Unit cell angles | 90.00, 103.57, 90.00 |
Refinement procedure
| Resolution | 36.260 - 1.900 |
| R-factor | 0.175 |
| Rwork | 0.173 |
| R-free | 0.21400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6quu |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.990 |
| Data reduction software | autoPROC |
| Data scaling software | autoPROC ((Version 1.1.6)) |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 36.260 | 1.911 |
| High resolution limit [Å] | 1.900 | 1.905 |
| Rmerge | 0.047 | |
| Rmeas | 0.067 | |
| Rpim | 0.036 | |
| Number of reflections | 17502 | 456 |
| <I/σ(I)> | 18.8 | 2.3 |
| Completeness [%] | 74.5 | 20 |
| Redundancy | 3.3 | 1.2 |
| CC(1/2) | 1.000 | 1.000 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 278 | MPD 51% v/v 50mM MES pH 6.4 |
