9DB6
Sialidase682 co-crystallized with inhibitor DANA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 277.15 |
| Detector technology | PIXEL |
| Collection date | 2019-12-06 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.99 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 80.248, 149.520, 100.437 |
| Unit cell angles | 90.00, 113.30, 90.00 |
Refinement procedure
| Resolution | 78.510 - 2.100 |
| R-factor | 0.2087 |
| Rwork | 0.207 |
| R-free | 0.23830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.878 |
| Data reduction software | DIALS (2.2) |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHENIX (1.19_4092) |
| Refinement software | PHENIX (1.21.1_5286) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 78.510 | 7.250 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.113 | 0.113 |
| Rmeas | 0.152 | 0.152 |
| Rpim | 0.101 | 0.101 |
| Number of reflections | 126161 | 5927 |
| <I/σ(I)> | 1.4 | 7.3 |
| Completeness [%] | 99.8 | 96.7 |
| Redundancy | 4.1 | |
| CC(1/2) | 0.987 | 0.987 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4 | 289.15 | After 6 weeks, crystals formed on the PEGIon tray condition 0.2M sodium malonate pH 4.0, 20% w/v Polyethylene glycol 3,350 at 289.15K |
