6C7G
Crystal structure of human phosphodiesterase 2A with N-(1-adamantyl)-1-(2-chloro-5-isobutoxy-phenyl)-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 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-05-06 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.00000 |
| Spacegroup name | P 1 |
| Unit cell lengths | 56.141, 73.992, 91.743 |
| Unit cell angles | 109.48, 91.49, 91.04 |
Refinement procedure
| Resolution | 66.130 - 1.680 |
| R-factor | 0.199 |
| Rwork | 0.197 |
| R-free | 0.23350 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.030 |
| Data reduction software | DIALS |
| Data scaling software | Aimless (0.5.25) |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 66.130 | 66.130 | 1.720 |
| High resolution limit [Å] | 1.680 | 7.510 | 1.680 |
| Rmerge | 0.171 | 0.143 | 0.604 |
| Rmeas | 0.235 | 0.199 | 0.827 |
| Rpim | 0.161 | 0.138 | 0.562 |
| Total number of observations | 260972 | ||
| Number of reflections | 146602 | 1750 | 10776 |
| <I/σ(I)> | 2.9 | ||
| Completeness [%] | 92.4 | 98.6 | 91.2 |
| Redundancy | 1.8 | 2.1 | 1.9 |
| CC(1/2) | 0.897 | 0.879 | 0.544 |
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 |
