7NQW
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 | 2015-04-23 |
| Detector | DECTRIS PILATUS 300K |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.878, 70.666, 60.872 |
| Unit cell angles | 90.00, 110.43, 90.00 |
Refinement procedure
| Resolution | 29.220 - 1.775 |
| R-factor | 0.1671 |
| Rwork | 0.165 |
| R-free | 0.20640 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.060 |
| 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] | 30.040 | 1.810 |
| High resolution limit [Å] | 1.775 | 1.775 |
| Rmeas | 0.027 | 0.398 |
| Number of reflections | 34011 | 1129 |
| <I/σ(I)> | 25.6 | |
| Completeness [%] | 90.1 | |
| Redundancy | 2.9 |
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 |
