6G9H
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 | 2015-02-03 |
| Detector | DECTRIS PILATUS 300K |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.914, 70.673, 60.884 |
| Unit cell angles | 90.00, 110.31, 90.00 |
Refinement procedure
| Resolution | 38.480 - 1.730 |
| R-factor | 0.164 |
| Rwork | 0.162 |
| R-free | 0.21300 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.070 |
| 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] | 45.870 | 1.770 |
| High resolution limit [Å] | 1.730 | 1.730 |
| Rmerge | 0.026 | 0.395 |
| Rmeas | 0.026 | 0.395 |
| Number of reflections | 40659 | 1259 |
| <I/σ(I)> | 24.7 | |
| Completeness [%] | 90.7 | 50.2 |
| Redundancy | 2.9 |
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 |
