7NR3
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 | 2015-05-06 |
| Detector | DECTRIS PILATUS 300K |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.835, 70.700, 60.354 |
| Unit cell angles | 90.00, 109.40, 90.00 |
Refinement procedure
| Resolution | 46.060 - 1.897 |
| R-factor | 0.1864 |
| Rwork | 0.184 |
| R-free | 0.23640 |
| 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 (19-MAR-2020)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.060 | 1.900 |
| High resolution limit [Å] | 1.897 | 1.897 |
| Rmeas | 0.051 | 0.605 |
| Number of reflections | 29169 | 85 |
| <I/σ(I)> | 17.7 | |
| Completeness [%] | 95.2 | 65.2 |
| Redundancy | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.25M (NH4)2SO4 33% MPEG 2000 0.02M Mercaptoethanol 0.1M pH=7.2 HEPES/NaOH |
