4NMH
11-beta-HSD1 in complex with a 3,3-Di-methyl-azetidin-2-one
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-08-03 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.037 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 96.132, 70.842, 95.653 |
| Unit cell angles | 90.00, 91.67, 90.00 |
Refinement procedure
| Resolution | 96.230 - 2.900 |
| R-factor | 0.20132 |
| Rwork | 0.199 |
| R-free | 0.25139 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.902 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 96.230 | 3.060 |
| High resolution limit [Å] | 2.900 | 2.900 |
| Rmerge | 0.154 | 0.446 |
| Number of reflections | 25245 | |
| <I/σ(I)> | 3.9 | 1.4 |
| Completeness [%] | 87.8 | 80.8 |
| Redundancy | 2.8 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 293 | 1.9 M ammonium sulphate, 0.1 M citrate at pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
