4MD6
Crystal structure of PDE5 in complex with inhibitor 5R
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X29A |
Synchrotron site | NSLS |
Beamline | X29A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-06-20 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 74.106, 74.106, 132.344 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 30.000 - 2.000 |
R-factor | 0.217 |
Rwork | 0.217 |
R-free | 0.24750 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.005 |
RMSD bond angle | 1.100 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | AMoRE |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.065 | |
Number of reflections | 29180 | |
<I/σ(I)> | 14 | |
Completeness [%] | 100.0 | |
Redundancy | 22.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 6-10 mg/mL unliganded PDE5A1 in storage buffer (50 mM sodium chloride, 20 mM Tris-HCl, pH 7.5, 1 mM BME, 1 mM EDTA) against 0.2 M magnesium sulfate, 0.1 M sodium cacodylate, pH 6.5, 18% PEG3350, VAPOR DIFFUSION, HANGING DROP, temperature 277K |