4K1L
4,4-Dioxo-5,6-dihydro-[1,4,3]oxathiazines, a novel class of 11 beta-HSD1 inhibitors for the treatment of diabetes
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-05-15 |
| Detector | ADSC QUANTUM 210 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 57.361, 150.941, 74.169 |
| Unit cell angles | 90.00, 93.79, 90.00 |
Refinement procedure
| Resolution | 28.620 - 1.960 |
| R-factor | 0.1688 |
| Rwork | 0.167 |
| R-free | 0.20190 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1xu9 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.120 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | BUSTER |
| Refinement software | BUSTER |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 75.460 | 2.030 |
| High resolution limit [Å] | 1.960 | 1.960 |
| Rmerge | 0.261 | |
| Number of reflections | 89812 | |
| <I/σ(I)> | 5.18 | |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 3.78 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 40% PEG300, 0.1M MES, pH 6.5, vapor diffusion, temperature 277K, VAPOR DIFFUSION, HANGING DROP |
