7NR9
Discovery of ASTX029, a clinical candidate 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+ |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-06-01 |
| Detector | DECTRIS EIGER R 1M |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.786, 71.096, 60.566 |
| Unit cell angles | 90.00, 108.71, 90.00 |
Refinement procedure
| Resolution | 46.210 - 1.906 |
| R-factor | 0.2483 |
| Rwork | 0.245 |
| R-free | 0.30810 |
| 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 (19-MAR-2020)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.210 | 1.920 |
| High resolution limit [Å] | 1.906 | 1.906 |
| Rmeas | 0.173 | 2.507 |
| Number of reflections | 30520 | 588 |
| <I/σ(I)> | 3.6 | 0.4 |
| Completeness [%] | 99.4 | 98.4 |
| Redundancy | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291 | 0.25M (NH4)2SO4 33% MPEG 2000 .02M Mercaptoethanol .1M pH=7.2 HEPES/NaOH |
