8QJI
Crystal structure of GSK3b in complex with N-(4-(5-(1,2,4-oxadiazol-3-yl)thiophen-2-yl)pyridin-2-yl)cyclopropanecarboxamide inhibitor (TW362)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-3 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-3 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-02-10 |
| Detector | DECTRIS EIGER X 4M |
| Wavelength(s) | 0.9677 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 86.188, 103.379, 94.702 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 51.690 - 3.020 |
| R-factor | 0.2528 |
| Rwork | 0.249 |
| R-free | 0.28900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.486 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 66.200 | 3.200 |
| High resolution limit [Å] | 3.020 | 3.020 |
| Rmerge | 0.137 | 1.317 |
| Rmeas | 0.151 | 1.447 |
| Rpim | 0.062 | 0.589 |
| Total number of observations | 47466 | 7973 |
| Number of reflections | 8530 | 1385 |
| <I/σ(I)> | 8.2 | 1.4 |
| Completeness [%] | 99.3 | |
| Redundancy | 5.6 | 5.8 |
| CC(1/2) | 0.997 | 0.610 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.1M MES, pH 6.5, 12%w/v PEG 20000 |
