6K9U
Discovery of Pyrazolo[1,5-a]pyrimidine Derivative as a Highly Selective PDE10A Inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2009-01-29 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.9999 |
| Spacegroup name | H 3 |
| Unit cell lengths | 120.456, 120.456, 83.899 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 65.380 - 2.350 |
| R-factor | 0.17688 |
| Rwork | 0.175 |
| R-free | 0.21475 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.095 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 65.380 | 2.500 |
| High resolution limit [Å] | 2.350 | 2.350 |
| Number of reflections | 18913 | 3204 |
| <I/σ(I)> | 17.65 | |
| Completeness [%] | 99.9 | 99.8 |
| Redundancy | 6.3 | 6.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8.5 | 293 | Bicine, PEG2000 |
