4W8D
Crystal structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06454589).
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 | PIXEL |
| Collection date | 2012-06-27 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 99.990, 58.570, 61.870 |
| Unit cell angles | 90.00, 93.91, 90.00 |
Refinement procedure
| Resolution | 40.160 - 1.770 |
| R-factor | 0.1716 |
| Rwork | 0.171 |
| R-free | 0.18240 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.060 |
| Refinement software | BUSTER (2.11.2) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 49.880 |
| High resolution limit [Å] | 1.770 |
| Number of reflections | 34094 |
| <I/σ(I)> | 16.2 |
| Completeness [%] | 97.1 |
| Redundancy | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 0.1M Tris-HCL (pH 8.5), 180mM MgCl2, 5mM Manganese acetate, 10-17% PEG 3350 |
