8AOJ
Specific covalent inhibitor of ERK2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I24 |
| Synchrotron site | Diamond |
| Beamline | I24 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-01-30 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.99987 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.687, 70.306, 60.921 |
| Unit cell angles | 90.00, 109.80, 90.00 |
Refinement procedure
| Resolution | 45.810 - 1.120 |
| R-factor | 0.1803 |
| Rwork | 0.179 |
| R-free | 0.20270 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.290 |
| 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] | 45.810 | 1.237 |
| High resolution limit [Å] | 1.120 | 1.120 |
| Rmeas | 0.048 | 0.639 |
| Number of reflections | 105660 | 5193 |
| <I/σ(I)> | 13.5 | 1.7 |
| Completeness [%] | 92.0 | |
| Redundancy | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 293 | 0.2M (NH4)2SO4 33% MPEG 2000 0.02M Mercaptoethanol 0.1M pH=7.2 HEPES/NaOH |
