4U8Z
Crystal structure of MST3 with a pyrrolopyrimidine inhibitor (PF-06447475)
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 | PSI PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 99.110, 59.020, 61.810 |
| Unit cell angles | 90.00, 93.76, 90.00 |
Refinement procedure
| Resolution | 37.400 - 1.630 |
| R-factor | 0.1916 |
| Rwork | 0.190 |
| R-free | 0.22180 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3a7j |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.070 |
| Refinement software | BUSTER (2.11.2) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 37.400 |
| High resolution limit [Å] | 1.630 |
| Number of reflections | 42612 |
| <I/σ(I)> | 16.4 |
| Completeness [%] | 96.3 |
| Redundancy | 3.1 |
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 (II) acetate, 10-17% PEG3350 |
