4TPP
2-(3-alkoxy-1-azetidinyl) quinolines as novel PDE10A inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.1 |
Synchrotron site | ALS |
Beamline | 5.0.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-10-26 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.0 |
Spacegroup name | F 2 3 |
Unit cell lengths | 253.216, 253.216, 253.216 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.731 - 2.650 |
R-factor | 0.1697 |
Rwork | 0.167 |
R-free | 0.19770 |
Data scaling software | SCALEPACK |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.731 | 50.000 | 2.740 |
High resolution limit [Å] | 2.650 | 5.710 | 2.650 |
Rmerge | 0.045 | 0.963 | |
Total number of observations | 511963 | ||
Number of reflections | 38939 | ||
<I/σ(I)> | 3.3 | ||
Completeness [%] | 99.9 | 99.9 | 100 |
Redundancy | 13.2 | 12.9 | 13.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 1.6M Ammonium Sulfate, 0.1M MES monohydrate, 10% v/v 1,4-Dioxane, pH 6.5 |