6G9N
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 | 2016-01-28 |
| Detector | DECTRIS PILATUS 300K |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.904, 70.324, 60.747 |
| Unit cell angles | 90.00, 110.38, 90.00 |
Refinement procedure
| Resolution | 28.250 - 1.760 |
| R-factor | 0.168 |
| Rwork | 0.165 |
| R-free | 0.21800 |
| 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] | 28.250 | 1.810 |
| High resolution limit [Å] | 1.760 | 1.760 |
| Rmeas | 0.031 | 0.528 |
| Number of reflections | 37533 | 2716 |
| <I/σ(I)> | 22.5 | |
| Completeness [%] | 98.2 | 90.4 |
| Redundancy | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.2 | 293 | 2M (NH4)2SO4 34% MPEG 2000 .02M Mercaptoethanol .1M pH=7.2 HEPES/NaOH |
