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 |