3I4B
Crystal structure of GSK3b in complex with a pyrimidylpyrrole inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 123 |
| Detector technology | IMAGE PLATE |
| Collection date | 2001-07-10 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 82.750, 86.100, 178.290 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.350 - 2.300 |
| R-factor | 0.181 |
| Rwork | 0.179 |
| R-free | 0.22200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | In house GSK3b structure |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.223 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | BUSTER-TNT (v. 1.3.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.380 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.057 | 0.262 |
| Number of reflections | 55110 | |
| <I/σ(I)> | 18.3 | 3.8 |
| Completeness [%] | 95.8 | 78.9 |
| Redundancy | 6.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | 20% PEG 3350, 0.2M Potassium fluoride, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K |
