6ZQZ
[1,2,4]Triazolo[1,5-a]pyrimidine Phosphodiesterase 2 Inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-08-11 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 |
| Unit cell lengths | 55.960, 73.460, 92.230 |
| Unit cell angles | 109.16, 91.37, 91.26 |
Refinement procedure
| Resolution | 87.070 - 1.880 |
| R-factor | 0.1988 |
| Rwork | 0.196 |
| R-free | 0.24410 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1z1l |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.156 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 87.070 | 1.930 |
| High resolution limit [Å] | 1.880 | 1.880 |
| Rmerge | 0.067 | 0.261 |
| Number of reflections | 105695 | 10569 |
| <I/σ(I)> | 7 | 2.2 |
| Completeness [%] | 93.4 | |
| Redundancy | 1.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 0.2 M MgCl2, 0.1 M Tris-HCl pH 8.0 and 24 % PEG 3350 |
