2Y0J
Triazoloquinazolines as a novel class of phosphodiesterase 10A (PDE10A) inhibitors, part 2, Lead-optimisation.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2007-09-13 |
| Detector | RIGAKU IMAGE PLATE |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.380, 81.690, 160.620 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.200 - 2.430 |
| R-factor | 0.22412 |
| Rwork | 0.221 |
| R-free | 0.28445 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2o8h |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.009 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0110) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 57.270 | 2.560 |
| High resolution limit [Å] | 2.430 | 2.430 |
| Rmerge | 0.140 | 0.460 |
| Number of reflections | 25010 | |
| <I/σ(I)> | 5.6 | 2 |
| Completeness [%] | 99.1 | 94.1 |
| Redundancy | 3.1 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.9 | 100 MM TRIS-HCL PH8.9, 5 MM CACL2, 11-12% PEG 3350 |
