6BR5
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 | 110.056, 110.056, 70.081 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.911 - 2.038 |
| R-factor | 0.168872122738 |
| Rwork | 0.166 |
| R-free | 0.22163 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4gzo |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.950 |
| 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] | 43.280 | 2.090 |
| High resolution limit [Å] | 2.030 | 2.040 |
| Rmerge | 0.106 | 0.918 |
| Rmeas | 0.110 | 0.953 |
| Rpim | 0.029 | 0.253 |
| Number of reflections | 28004 | 1919 |
| <I/σ(I)> | 20.1 | 3.3 |
| Completeness [%] | 99.6 | 95.1 |
| Redundancy | 14.4 | 13.6 |
| CC(1/2) | 0.933 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8 | 293 | 0.1M Tris, pH 8.0 20% PEG 400 |
