8AO9
Specific covalent inhibitor(10) 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 | 2019-12-21 |
| Detector | DECTRIS PILATUS 300K |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.701, 70.440, 60.445 |
| Unit cell angles | 90.00, 109.20, 90.00 |
Refinement procedure
| Resolution | 57.080 - 1.624 |
| R-factor | 0.1838 |
| Rwork | 0.181 |
| R-free | 0.23240 |
| 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 (2.11.8 (16-JUL-2021)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 57.080 | 1.800 |
| High resolution limit [Å] | 1.624 | 1.624 |
| Rmeas | 0.075 | 0.828 |
| Number of reflections | 38722 | 1772 |
| <I/σ(I)> | 12 | |
| Completeness [%] | 91.3 | |
| Redundancy | 3.1 |
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 |
