7NQQ
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 | 2015-08-21 |
| Detector | DECTRIS PILATUS 300K |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.940, 70.684, 60.927 |
| Unit cell angles | 90.00, 109.86, 90.00 |
Refinement procedure
| Resolution | 27.530 - 1.943 |
| R-factor | 0.1773 |
| Rwork | 0.174 |
| R-free | 0.22770 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.050 |
| 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] | 30.080 | 2.000 |
| High resolution limit [Å] | 1.940 | 1.940 |
| Rmeas | 0.053 | 0.960 |
| Number of reflections | 25058 | 2237 |
| <I/σ(I)> | 12.4 | |
| Completeness [%] | 86.6 | 87.4 |
| Redundancy | 3 |
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 |
