6G9D
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 | 2015-01-14 |
| Detector | DECTRIS PILATUS 300K |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.836, 70.510, 60.357 |
| Unit cell angles | 90.00, 109.43, 90.00 |
Refinement procedure
| Resolution | 46.060 - 1.800 |
| R-factor | 0.169 |
| Rwork | 0.166 |
| R-free | 0.22300 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.100 |
| 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] | 46.060 | 1.830 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.038 | 0.607 |
| Rmeas | 0.038 | 0.607 |
| Number of reflections | 35183 | 1244 |
| <I/σ(I)> | 17.7 | |
| Completeness [%] | 99.4 | 79.2 |
| Redundancy | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.2 | 293 | 0.3M (NH4)2SO4, 32.0%w/v MPEG 2000, 0.1M HEPES/NaOHpH=7.2, 0.02M Mercaptoethanol |
