4W8E
Structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06645342)
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 | 2012-12-18 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 47.530, 56.490, 61.060 |
| Unit cell angles | 90.00, 111.41, 90.00 |
Refinement procedure
| Resolution | 21.610 - 1.790 |
| R-factor | 0.1767 |
| Rwork | 0.175 |
| R-free | 0.21250 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.030 |
| Refinement software | BUSTER (2.11.5) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 43.440 |
| High resolution limit [Å] | 1.790 |
| Number of reflections | 27257 |
| <I/σ(I)> | 22.1 |
| Completeness [%] | 96.4 |
| Redundancy | 3.4 |
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% PEG3350 |
