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 |