6G91
Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-02-04 |
| Detector | DECTRIS PILATUS 300K |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.775, 70.721, 60.355 |
| Unit cell angles | 90.00, 109.34, 90.00 |
Refinement procedure
| Resolution | 44.360 - 1.800 |
| R-factor | 0.169 |
| Rwork | 0.166 |
| R-free | 0.22000 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.090 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.020 | 1.820 |
| High resolution limit [Å] | 1.796 | 1.800 |
| Rmerge | 0.410 | |
| Rmeas | 0.057 | 0.410 |
| Number of reflections | 34922 | 919 |
| <I/σ(I)> | 11.3 | |
| Completeness [%] | 96.7 | 83.1 |
| Redundancy | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.2 | 293 | 0.1M HEPES/NaOHpH=7.2, 34.0%w/v MPEG 2000, 0.02M Mercaptoethanol, 0.2M (NH4)2SO4 |
