7U8H
Discovery of a KRAS G12V Inhibitor in vivo Tool Compound starting from an HSQC-NMR based Fragment Hit
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-02-07 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.98 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 94.835, 98.480, 149.888 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.819 - 1.702 |
| R-factor | 0.1738 |
| Rwork | 0.172 |
| R-free | 0.19910 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4epy |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.974 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.8.1_1168) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.730 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.080 | 0.626 |
| Number of reflections | 76938 | 3773 |
| <I/σ(I)> | 20.7 | |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.9 | 7.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 291.15 | 30% PEG3350, 0.1 M bicine pH 8.5, 0.2 M ammonium sulfate |
