6C7E
Crystal structure of human phosphodiesterase 2A with 1-(2-chlorophenyl)-N,4-dimethyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.1 |
| Synchrotron site | ALS |
| Beamline | 5.0.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-04-19 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97741 |
| Spacegroup name | P 1 |
| Unit cell lengths | 55.960, 72.650, 90.730 |
| Unit cell angles | 109.11, 91.28, 91.20 |
Refinement procedure
| Resolution | 34.308 - 1.430 |
| R-factor | 0.1757 |
| Rwork | 0.174 |
| R-free | 0.20060 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.029 |
| Data reduction software | DIALS |
| Data scaling software | Aimless (0.5.23) |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 34.310 | 34.310 | 1.470 |
| High resolution limit [Å] | 1.430 | 6.400 | 1.430 |
| Rmerge | 0.038 | 0.020 | 0.779 |
| Rmeas | 0.054 | 0.029 | 1.101 |
| Rpim | 0.038 | 0.020 | 0.779 |
| Total number of observations | 436754 | ||
| Number of reflections | 222272 | 2533 | 11276 |
| <I/σ(I)> | 11.5 | ||
| Completeness [%] | 89.1 | 90.7 | 60.9 |
| Redundancy | 2 | 2 | 1.9 |
| CC(1/2) | 0.999 | 0.997 | 0.492 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.4 | 293 | 17-19% PEG3350, 0.2 M magnesium chloride, 0.1 M Tris, pH 8.4 |
