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 |