4IJW
Crystal structure of 11b-HSD1 double mutant (L262R, F278E) in complex with 3-[1-(4-chlorophenyl)cyclopropyl]-8-cyclopropyl[1,2,4]triazolo[4,3-a]pyridine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-11-09 |
| Detector | RIGAKU SATURN 92 |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 74.500, 94.300, 167.400 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.760 - 2.350 |
| R-factor | 0.2054 |
| Rwork | 0.205 |
| R-free | 0.23800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 11BHSD/LIGAND |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.120 |
| Data reduction software | HKL-2000 ((DENZO)) |
| Data scaling software | HKL-2000 ((SCALEPACK)) |
| Phasing software | AMoRE |
| Refinement software | BUSTER-TNT (BUSTER-TNT 2.5.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 83.620 | 2.430 |
| High resolution limit [Å] | 2.350 | 2.350 |
| Rmerge | 0.105 | 0.379 |
| Number of reflections | 48368 | |
| <I/σ(I)> | 14.8 | 3.2 |
| Completeness [%] | 97.2 | 88.6 |
| Redundancy | 5.5 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.3 | 277 | 200 mM potassium formate, pH 7.3, 22% (W/V) PEG3350, 1.5 mM Zwittergent 3-12, vapor diffusion, hanging drop, temperature 277K |
