3SHE
Novel ATP-competitive MK2 inhibitors with potent biochemical and cell-based activity throughout the series
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-04-16 |
| Detector | ADSC QUANTUM 210 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 83.946, 76.026, 60.288 |
| Unit cell angles | 90.00, 106.68, 90.00 |
Refinement procedure
| Resolution | 27.080 - 2.250 |
| R-factor | 0.24781 |
| Rwork | 0.246 |
| R-free | 0.27129 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.027 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | REFMAC |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.600 | 2.330 |
| High resolution limit [Å] | 2.250 | 2.250 |
| Number of reflections | 17325 | |
| <I/σ(I)> | 10.1 | 2.3 |
| Completeness [%] | 99.8 | 99.9 |
| Redundancy | 3.7 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 293 | 0.1 M citrate/Bis-tris propane, 12% PEG3350, 10 mM DTT, 1 mM inhibitor, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
