6G9M
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-X |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-04-16 |
| Detector | DECTRIS PILATUS 300K |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.808, 70.843, 60.375 |
| Unit cell angles | 90.00, 109.65, 90.00 |
Refinement procedure
| Resolution | 28.920 - 1.860 |
| R-factor | 0.16 |
| Rwork | 0.157 |
| R-free | 0.20600 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.080 |
| 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] | 30.060 | 1.870 |
| High resolution limit [Å] | 1.860 | 1.860 |
| Rmeas | 0.049 | 0.794 |
| Number of reflections | 31764 | 436 |
| <I/σ(I)> | 15.1 | 1.3 |
| Completeness [%] | 97.3 | 89.7 |
| Redundancy | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.2 | 293 | 2M (NH4)2SO4 32% MPEG 2000 .02M Mercaptoethanol .1M pH=7.2 HEPES/NaOH |
