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 |