6C7D
Crystal structure of human phosphodiesterase 2A with N-(1-adamantyl)-1-(2-chlorophenyl)-4-methyl-[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 | 55.914, 73.703, 91.108 |
| Unit cell angles | 109.56, 91.24, 91.03 |
Refinement procedure
| Resolution | 65.837 - 1.790 |
| R-factor | 0.189 |
| Rwork | 0.187 |
| R-free | 0.23190 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.014 |
| 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] | 65.840 | 65.840 | 1.840 |
| High resolution limit [Å] | 1.790 | 8.010 | 1.790 |
| Rmerge | 0.063 | 0.027 | 0.760 |
| Rmeas | 0.090 | 0.038 | 1.075 |
| Rpim | 0.063 | 0.027 | 0.760 |
| Total number of observations | 235690 | ||
| Number of reflections | 121726 | 1381 | 8900 |
| <I/σ(I)> | 8.6 | ||
| Completeness [%] | 94.3 | 96 | 93.8 |
| Redundancy | 1.9 | 1.8 | 2 |
| CC(1/2) | 0.996 | 0.996 | 0.497 |
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 |
