Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 95 |
| Detector technology | PIXEL |
| Collection date | 2018-02-02 |
| Detector | DECTRIS PILATUS 12M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 67.630, 109.250, 67.650 |
| Unit cell angles | 90.00, 100.99, 90.00 |
Refinement procedure
| Resolution | 21.210 - 2.110 |
| R-factor | 0.2214 |
| Rwork | 0.220 |
| R-free | 0.24730 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.890 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | autoBUSTER |
| Refinement software | BUSTER (2.11.8) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 21.210 | 2.185 |
| High resolution limit [Å] | 2.110 | 2.110 |
| Number of reflections | 54620 | 4170 |
| <I/σ(I)> | 14.92 | 2.41 |
| Completeness [%] | 93.8 | 75.71 |
| Redundancy | 3.4 | 3.5 |
| CC(1/2) | 0.999 | 0.839 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 294.15 | Well volume: 100.0 uL Well Ingredients: Buffer: 0.1 M (10.0 uL of stock 1.0 M) bicine (pH 9.00) Precipitant: 14.0 %w/v (35.0 uL of stock 40.0 %w/v) PEG 10000 Plate setup temperature: 21 C Plate incubation temperature: 21 C Drop volume from well: 1.0 uL Drop protein volume: 1.0 uL Protein Formulation Composition: Protein: GSK3B (4.85 mg/mL) (0.12 mM) Compound: PF-6825089 (0.50 mM) |
