4BB6
Free-Wilson and Structural Approaches to Co-optimising Human and Rodent Isoform Potency for 11b-Hydroxysteroid Dehydrogenase Type 1 11b-HSD1 Inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF |
| Synchrotron site | ESRF |
| Temperature [K] | 100 |
| Collection date | 2008-01-30 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 108.651, 108.651, 135.771 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 21.320 - 2.550 |
| R-factor | 0.23 |
| Rwork | 0.230 |
| R-free | 0.27648 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.581 |
| Refinement software | REFMAC (5.4.0061) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 21.300 | 2.640 |
| High resolution limit [Å] | 2.550 | 2.550 |
| Rmerge | 0.080 | 0.530 |
| Number of reflections | 28890 | |
| <I/σ(I)> | 10.8 | 2.1 |
| Completeness [%] | 99.6 | 96.2 |
| Redundancy | 10.1 | 6.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
