7ACF
CRYSTAL STRUCTURE OF CRYSTAL FORM 2 OF AN ACTIVE KRAS G12D (GPPCP) DIMER IN COMPLEX WITH BI-5747
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-02-18 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9999 |
| Spacegroup name | P 31 1 2 |
| Unit cell lengths | 67.664, 67.664, 312.136 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 40.000 - 1.910 |
| R-factor | 0.187 |
| Rwork | 0.187 |
| R-free | 0.19800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6quu |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.990 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 1.914 |
| High resolution limit [Å] | 1.900 | 1.907 |
| Rmerge | 0.083 | |
| Rmeas | 0.090 | |
| Number of reflections | 64227 | 4695 |
| <I/σ(I)> | 17.5 | |
| Completeness [%] | 100.0 | |
| Redundancy | 10.2 | |
| CC(1/2) | 1.000 | 0.700 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 278 | Morpheus Screen E9 |
