6ZND
[1,2,4]Triazolo[1,5-a]pyrimidine Phosphodiesterase 2 Inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-07-24 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.54 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 171.060, 69.520, 55.090 |
| Unit cell angles | 90.00, 91.16, 90.00 |
Refinement procedure
| Resolution | 85.510 - 2.350 |
| R-factor | 0.2184 |
| Rwork | 0.215 |
| R-free | 0.29060 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1z1l |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.257 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 85.510 | 2.411 |
| High resolution limit [Å] | 2.350 | 2.350 |
| Rmerge | 0.125 | 0.511 |
| Number of reflections | 26995 | 2699 |
| <I/σ(I)> | 7.3 | |
| Completeness [%] | 99.6 | |
| Redundancy | 3.6 |
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 20 % PEG 3350 |
