6HK3
Crystal structure of GSK-3B in complex with pyrazine inhibitor C44
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 5.2R |
| Synchrotron site | ELETTRA |
| Beamline | 5.2R |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-03-20 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 |
| Unit cell lengths | 64.318, 67.117, 67.238 |
| Unit cell angles | 79.84, 76.21, 89.63 |
Refinement procedure
| Resolution | 42.977 - 2.350 |
| R-factor | 0.2056 |
| Rwork | 0.204 |
| R-free | 0.23350 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4acd |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.6.2) |
| Phasing software | PHASER |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 46.220 | 46.220 | 2.380 |
| High resolution limit [Å] | 2.300 | 8.890 | 2.300 |
| Rmerge | 0.098 | 0.038 | 1.454 |
| Rmeas | 0.125 | 0.048 | 1.844 |
| Rpim | 0.077 | 0.029 | 1.117 |
| Total number of observations | 113743 | 2077 | 10523 |
| Number of reflections | 46585 | 814 | 4228 |
| <I/σ(I)> | 5.2 | 18.7 | 0.5 |
| Completeness [%] | 97.1 | 98.2 | 89.5 |
| Redundancy | 2.4 | 2.6 | 2.5 |
| CC(1/2) | 0.994 | 0.995 | 0.341 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 293 | 0.2M potassium fluoride 22% PEG 3350 |
