6BR6
N2 neuraminidase in complex with a novel antiviral compound
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-06-17 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 4 21 2 |
| Unit cell lengths | 108.457, 108.457, 70.204 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.503 - 2.040 |
| R-factor | 0.175912955444 |
| Rwork | 0.173 |
| R-free | 0.22463 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.009 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.504 | 2.100 |
| High resolution limit [Å] | 2.039 | 2.040 |
| Rmerge | 0.213 | 1.388 |
| Rmeas | 0.218 | 1.428 |
| Rpim | 0.050 | 0.330 |
| Number of reflections | 27261 | 2037 |
| <I/σ(I)> | 12.2 | 2.5 |
| Completeness [%] | 99.8 | 97.9 |
| Redundancy | 19.1 | 18 |
| CC(1/2) | 0.890 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8 | 293 | 0.1M Tris, pH 8.0 20% PEG 400 |
