4I9Z
Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U |
Synchrotron site | SSRF |
Beamline | BL17U |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-07-21 |
Detector | ADSC Quantum Q315r |
Wavelength(s) | 0.979 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 74.850, 74.850, 132.280 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 46.295 - 2.080 |
R-factor | 0.2021 |
Rwork | 0.201 |
R-free | 0.23680 |
Starting model (for MR) | 3sie |
RMSD bond length | 0.008 |
RMSD bond angle | 1.109 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.8_1069) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 46.300 | 2.130 | |
High resolution limit [Å] | 2.080 | 9.300 | 2.080 |
Rmerge | 0.061 | 0.028 | 0.328 |
Rmeas | 0.031 | 0.360 | |
Number of reflections | 26096 | 318 | 1891 |
<I/σ(I)> | 20.4 | 42.28 | 5.01 |
Completeness [%] | 98.8 | 91.4 | 99.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 19-20%(w/v) PEG 3350, 200mM MgSO4, 100mM Tris-HCl, pH 7.5, vapor diffusion, hanging drop, temperature 293K |