6L6E
Human PDE5 catalytic core in complex with avanafil
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSRRC BEAMLINE BL15A1 |
| Synchrotron site | NSRRC |
| Beamline | BL15A1 |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2016-05-17 |
| Detector | RAYONIX MX300HE |
| Wavelength(s) | 1 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 75.837, 75.837, 160.610 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 27.570 - 1.920 |
| Rwork | 0.197 |
| R-free | 0.20740 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2h40 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.788 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX (1.17_3644) |
| Refinement software | PHENIX (1.17_3644) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.960 |
| High resolution limit [Å] | 1.920 | 1.920 |
| Rmeas | 0.069 | 0.526 |
| Rpim | 0.027 | 0.204 |
| Number of reflections | 36777 | 2399 |
| <I/σ(I)> | 23.36 | 3.864 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 6.3 | 6.5 |
| CC(1/2) | 0.901 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 0.2M MgSO4, 0.1M Na cacodylate pH 6.8, 18 % PEG 3350 |
