8FF8
CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH 2-[(4-CYANOPHENYL)AMINO]-N-(4-PHENYLPYRIDIN-3-YL)PYRIMIDINE-4-CARBOXAMIDE
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 | 2016-11-27 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 82.843, 84.083, 177.788 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 88.890 - 2.330 |
| R-factor | 0.1976 |
| Rwork | 0.197 |
| R-free | 0.21710 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.900 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 88.890 | 2.460 |
| High resolution limit [Å] | 2.330 | 2.330 |
| Rmerge | 0.076 | 0.635 |
| Number of reflections | 50145 | 7784 |
| <I/σ(I)> | 15.8 | |
| Completeness [%] | 92.6 | 99.9 |
| Redundancy | 6.5 | 6.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 293 | 0.1 M MES pH 6.0, 20.0 %w/v PEG6K, 0.2 M NH4Cl, 293K |
