4TPM
Crystal structure of 2-(3-alkoxy-1-azetidinyl) quinolines as PDE10A Inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2012-08-20 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | F 2 3 |
| Unit cell lengths | 253.878, 253.878, 253.878 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.920 - 2.770 |
| R-factor | 0.15219 |
| Rwork | 0.151 |
| R-free | 0.17896 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.996 |
| Refinement software | REFMAC (5.8.0071) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 29.920 |
| High resolution limit [Å] | 2.770 |
| Number of reflections | 34410 |
| <I/σ(I)> | 3.25 |
| Completeness [%] | 99.9 |
| Redundancy | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 1.6M Ammonium Sulfate, 0.1M MES monohydrate, 10% v/v 1,4-Dioxane, pH 6.5 |
