3GB2
GSK3beta inhibitor complex
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.3 |
| Synchrotron site | ALS |
| Beamline | 5.0.3 |
| Temperature [K] | 200 |
| Detector technology | CCD |
| Collection date | 2007-11-02 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 85.311, 104.074, 110.011 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.400 |
| R-factor | 0.22525 |
| Rwork | 0.222 |
| R-free | 0.28923 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3f88 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.396 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.460 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.066 | 0.309 |
| Number of reflections | 17512 | |
| <I/σ(I)> | 14 | 4 |
| Completeness [%] | 90.0 | 63.8 |
| Redundancy | 6.6 | 6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | 10% PEG MME 550, 0.1M HEPES, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
