7Z1G
Crystal structure of nonphosphorylated (Tyr216) GSK3b in complex with CX-4945
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-10-22 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.918400 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 84.812, 84.812, 195.968 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.420 - 2.850 |
| R-factor | 0.2042 |
| Rwork | 0.203 |
| R-free | 0.22830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6gn1 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.180 | 44.180 | 3.000 |
| High resolution limit [Å] | 2.850 | 9.010 | 2.850 |
| Rmerge | 0.141 | 0.027 | 1.868 |
| Rmeas | 0.148 | 0.029 | 1.964 |
| Rpim | 0.046 | 0.010 | 0.595 |
| Total number of observations | 172129 | 5024 | 25596 |
| Number of reflections | 17331 | 646 | 2462 |
| <I/σ(I)> | 14.9 | 51 | 1.5 |
| Completeness [%] | 99.4 | 98 | 99.6 |
| Redundancy | 9.9 | 7.8 | 10.4 |
| CC(1/2) | 0.999 | 0.999 | 0.544 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | 1.0 M Sodium acetate trihydrate 0.1 M Imidazole pH 6.5, 0.2 M di-Sodium malonate |
