6Y9S
Crystal structure of GSK-3b in complex with the imidazo[1,5-a]pyridine-3-carboxamide inhibitor 16
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-02-23 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.99997 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 67.109, 96.185, 67.560 |
| Unit cell angles | 90.00, 103.59, 90.00 |
Refinement procedure
| Resolution | 65.670 - 2.030 |
| R-factor | 0.204 |
| Rwork | 0.203 |
| R-free | 0.24930 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.511 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 65.670 | 2.280 |
| High resolution limit [Å] | 2.030 | 2.030 |
| Rmerge | 0.055 | 0.448 |
| Rmeas | 0.074 | 0.028 |
| Number of reflections | 50808 | 14391 |
| <I/σ(I)> | 9.63 | 1.78 |
| Completeness [%] | 94.2 | 91.4 |
| Redundancy | 2 | 1.9 |
| CC(1/2) | 0.997 | 0.771 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 277 | 0.10 M TrisAc pH8.25 26 % PEG 8K 0.13 M NaCl |
