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 |