7Z1F
Crystal structure of GSK3b in complex with CX-4945
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-09-16 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.885603 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 86.001, 86.001, 237.735 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 46.460 - 3.000 |
| R-factor | 0.224 |
| Rwork | 0.223 |
| R-free | 0.24870 |
| 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] | 46.460 | 46.460 | 3.180 |
| High resolution limit [Å] | 3.000 | 9.000 | 3.000 |
| Rmerge | 0.201 | 0.119 | 1.434 |
| Rmeas | 0.220 | 0.130 | 1.563 |
| Rpim | 0.087 | 0.052 | 0.614 |
| Total number of observations | 130705 | 4751 | 21416 |
| Number of reflections | 21174 | 867 | 3368 |
| <I/σ(I)> | 6 | 13.3 | 1.5 |
| Completeness [%] | 99.9 | 97.8 | 99.9 |
| Redundancy | 6.2 | 5.5 | 6.4 |
| CC(1/2) | 0.986 | 0.985 | 0.604 |
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, 10 mM Yttrium (III) chloride |
