5UP0
Crystal structure of human PDE1B catalytic domain in complex with inhibitor 3 (6-(4-chlorobenzyl)-8,9,10,11-tetrahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one)
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 | PIXEL |
Collection date | 2016-11-04 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 1.0 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 87.381, 87.381, 135.088 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 61.788 - 2.040 |
R-factor | 0.1985 |
Rwork | 0.197 |
R-free | 0.22620 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1taz |
RMSD bond length | 0.008 |
RMSD bond angle | 1.061 |
Data reduction software | DIALS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 61.790 | 2.090 |
High resolution limit [Å] | 2.040 | 2.040 |
Rmerge | 0.073 | 1.626 |
Rmeas | 0.077 | 1.710 |
Rpim | 0.024 | 0.525 |
Number of reflections | 34119 | 2482 |
<I/σ(I)> | 14.2 | 1.6 |
Completeness [%] | 100.0 | 100 |
Redundancy | 10.3 | 10.5 |
CC(1/2) | 0.999 | 0.653 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 293 | 3.1 M NaCl, 0.1 M HEPES pH 6.9 |