6G8X
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-E SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-02-20 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.54187 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.823, 70.741, 60.590 |
| Unit cell angles | 90.00, 109.69, 90.00 |
Refinement procedure
| Resolution | 44.410 - 1.760 |
| R-factor | 0.167 |
| Rwork | 0.165 |
| R-free | 0.21700 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.110 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 57.048 | 1.770 |
| High resolution limit [Å] | 1.760 | 1.760 |
| Rmeas | 0.022 | 0.863 |
| Number of reflections | 38613 | 181 |
| <I/σ(I)> | 24.94 | |
| Completeness [%] | 85.8 | 32.7 |
| Redundancy | 1.9 |
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 |
