6C7J
Crystal structure of human phosphodiesterase 2A with 1-(5-tert-butoxy-2-chloro-phenyl)-N-isobutyl-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 | 55.930, 73.450, 91.030 |
Unit cell angles | 109.12, 91.25, 91.56 |
Refinement procedure
Resolution | 55.880 - 1.850 |
R-factor | 0.1787 |
Rwork | 0.176 |
R-free | 0.23020 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.050 |
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] | 55.880 | 55.880 | 1.900 |
High resolution limit [Å] | 1.850 | 8.270 | 1.850 |
Rmerge | 0.070 | 0.014 | 0.821 |
Rmeas | 0.099 | 0.020 | 1.161 |
Rpim | 0.070 | 0.014 | 0.821 |
Total number of observations | 218706 | ||
Number of reflections | 111170 | 1237 | 8126 |
<I/σ(I)> | 10.2 | ||
Completeness [%] | 95.2 | 95 | 94.2 |
Redundancy | 2 | 2 | 2 |
CC(1/2) | 0.996 | 0.999 | 0.491 |
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 |