2H42
Crystal structure of PDE5 in complex with sildenafil
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 | 2003-11-19 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.1 |
Spacegroup name | P 62 2 2 |
Unit cell lengths | 164.575, 164.575, 193.127 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 30.000 - 2.300 |
Rwork | 0.210 |
R-free | 0.24600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1rkp |
RMSD bond length | 0.006 |
RMSD bond angle | 1.170 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | AMoRE |
Refinement software | CNS (1.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.400 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.117 | 0.580 |
Number of reflections | 68786 | |
<I/σ(I)> | 6.7 | 4.8 |
Completeness [%] | 99.9 | 100 |
Redundancy | 16 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 1 mM sildenafil mixed with 15 mg/mL PDE5A1 overnight, crystallized against a well buffer of 1.0 M sodium citrate, 2.5% ethanol, 0.1 M HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |