7NR8
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 | 2019-09-28 |
Detector | DECTRIS PILATUS 300K |
Wavelength(s) | 1.54178 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 48.970, 70.872, 60.461 |
Unit cell angles | 90.00, 110.28, 90.00 |
Refinement procedure
Resolution | 56.710 - 1.627 |
R-factor | 0.1731 |
Rwork | 0.171 |
R-free | 0.21350 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.013 |
RMSD bond angle | 1.080 |
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] | 56.710 | 1.743 |
High resolution limit [Å] | 1.627 | 1.627 |
Rmeas | 0.033 | 0.511 |
Number of reflections | 52025 | 2032 |
<I/σ(I)> | 24.6 | |
Completeness [%] | 91.6 | 40.7 |
Redundancy | 2.8 |
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 |