8AO4
Specific covalent inhibitor (5) of ERK2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-08-30 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.54187 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.754, 70.722, 60.136 |
| Unit cell angles | 90.00, 109.11, 90.00 |
Refinement procedure
| Resolution | 30.020 - 1.825 |
| R-factor | 0.1756 |
| Rwork | 0.173 |
| R-free | 0.22190 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.090 |
| 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] | 30.022 | 1.830 |
| High resolution limit [Å] | 1.825 | 1.825 |
| Rmeas | 0.043 | 0.334 |
| Number of reflections | 32500 | 81 |
| <I/σ(I)> | 16.74 | 2.4 |
| Completeness [%] | 90.2 | |
| Redundancy | 2.9 |
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 |
