6G93
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 | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-12-01 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.97944 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.812, 70.514, 60.994 |
| Unit cell angles | 90.00, 110.30, 90.00 |
Refinement procedure
| Resolution | 43.950 - 1.670 |
| R-factor | 0.173 |
| Rwork | 0.171 |
| R-free | 0.21300 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.110 |
| 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] | 43.950 | 1.680 |
| High resolution limit [Å] | 1.670 | 1.670 |
| Rmerge | 0.030 | 1.166 |
| Number of reflections | 45501 | 1134 |
| <I/σ(I)> | 19.4 | |
| Completeness [%] | 99.7 | 99.8 |
| Redundancy | 3.3 |
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 |
