6C7F
Crystal structure of human phosphodiesterase 2A with 1-(2-chloro-5-isobutoxy-phenyl)-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 | C 1 2 1 |
| Unit cell lengths | 167.248, 73.004, 91.953 |
| Unit cell angles | 90.00, 110.33, 90.00 |
Refinement procedure
| Resolution | 71.730 - 1.820 |
| R-factor | 0.1977 |
| Rwork | 0.195 |
| R-free | 0.24630 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.023 |
| 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] | 71.730 | 71.730 | 1.870 |
| High resolution limit [Å] | 1.820 | 8.140 | 1.820 |
| Rmerge | 0.087 | 0.019 | 1.189 |
| Rmeas | 0.103 | 0.022 | 1.411 |
| Rpim | 0.054 | 0.011 | 0.749 |
| Total number of observations | 324430 | ||
| Number of reflections | 92617 | 1089 | 6876 |
| <I/σ(I)> | 8.7 | ||
| Completeness [%] | 99.5 | 98.6 | 99.6 |
| Redundancy | 3.5 | 3.5 | 3.4 |
| CC(1/2) | 0.998 | 0.999 | 0.615 |
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 |
