4K26
4,4-Dioxo-5,6-dihydro-[1,4,3]oxathiazines, a novel class of 11 -HSD1 inhibitors for the treatment of diabetes
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2006-12-07 |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 133.864, 137.333, 70.557 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.820 - 2.210 |
| R-factor | 0.1678 |
| Rwork | 0.166 |
| R-free | 0.20820 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1y5r |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.170 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | BUSTER |
| Refinement software | BUSTER |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 95.820 | 2.280 |
| High resolution limit [Å] | 2.210 | 2.210 |
| Number of reflections | 32949 | |
| <I/σ(I)> | 4.65 | |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | HEPES 100mM pH 7.5, (NH4)2SO4 1.7M, 1 mM NADP, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
