8AOA
Covalent and non-covalent inhibitor of ERK2 (two sites)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-12-22 |
| Detector | DECTRIS PILATUS 300K |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.772, 70.334, 60.058 |
| Unit cell angles | 90.00, 108.90, 90.00 |
Refinement procedure
| Resolution | 44.200 - 1.620 |
| R-factor | 0.1825 |
| Rwork | 0.180 |
| R-free | 0.23150 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.110 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.11.8 (16-JUL-2021)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 56.820 | 1.728 |
| High resolution limit [Å] | 1.620 | 1.620 |
| Rmeas | 0.041 | 0.994 |
| Number of reflections | 40918 | 588 |
| <I/σ(I)> | 20.5 | |
| Completeness [%] | 89.5 | |
| 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 |
