6HK7
Crystal structure of GSK-3B in complex with pyrazine inhibitor C50
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 | 2018-05-17 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 85.979, 103.727, 108.920 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.870 - 3.200 |
| R-factor | 0.20436 |
| Rwork | 0.200 |
| R-free | 0.28552 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4acd |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.717 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.2) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0230) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 51.860 | 51.860 | 3.180 |
| High resolution limit [Å] | 3.000 | 9.010 | 3.000 |
| Rmerge | 0.281 | 0.103 | 1.061 |
| Rmeas | 0.312 | 0.115 | 1.166 |
| Rpim | 0.133 | 0.049 | 0.478 |
| Total number of observations | 53759 | ||
| Number of reflections | 10015 | 419 | 1585 |
| <I/σ(I)> | 4.9 | ||
| Completeness [%] | 99.5 | 98.6 | 98.8 |
| Redundancy | 5.4 | 5.4 | 5.7 |
| CC(1/2) | 0.973 | 0.985 | 0.750 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 293 | 0.2M potassium fluoride 22% PEG 3350 |
