8AO6
electrophilic inhibitor (7) 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 | 2013-10-16 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.894, 71.026, 60.215 |
| Unit cell angles | 90.00, 109.41, 90.00 |
Refinement procedure
| Resolution | 56.790 - 1.811 |
| R-factor | 0.1746 |
| Rwork | 0.172 |
| R-free | 0.22150 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.070 |
| 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] | 56.792 | 1.850 |
| High resolution limit [Å] | 1.811 | 1.811 |
| Rmeas | 0.036 | 0.235 |
| Number of reflections | 35422 | 991 |
| <I/σ(I)> | 17.7 | |
| Completeness [%] | 90.3 | |
| 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 |
