8AO2
Specific covalent inhibitor (3) of ERK2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E+ |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-09-20 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.54187 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.652, 70.437, 60.112 |
| Unit cell angles | 90.00, 109.26, 90.00 |
Refinement procedure
| Resolution | 35.220 - 1.796 |
| R-factor | 0.1723 |
| Rwork | 0.170 |
| R-free | 0.21890 |
| 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] | 35.220 | 1.840 |
| High resolution limit [Å] | 1.796 | 1.796 |
| Rmeas | 0.033 | 0.226 |
| Number of reflections | 32040 | 1005 |
| <I/σ(I)> | 20.2 | 3.2 |
| Completeness [%] | 88.5 | |
| Redundancy | 2.5 |
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 |
