8AOH
Specific covalent inhibitor(18) of ERK2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-11-15 |
| Detector | DECTRIS PILATUS 300K |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.747, 69.914, 60.100 |
| Unit cell angles | 90.00, 108.56, 90.00 |
Refinement procedure
| Resolution | 56.980 - 1.600 |
| R-factor | 0.1722 |
| Rwork | 0.170 |
| R-free | 0.21370 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.719 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | BUSTER |
| Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 56.980 | 1.702 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmeas | 0.085 | 0.230 |
| Number of reflections | 40075 | 711 |
| <I/σ(I)> | 8.1 | 2.1 |
| Completeness [%] | 84.3 | |
| Redundancy | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 293 | 0.25M (NH4)2SO4 33% MPEG 2000 0.02M Mercaptoethanol 0.1M pH=7.2 HEPES/NaOH |
