6C0M
The synthesis, biological evaluation and structural insights of unsaturated 3-N-substituted sialic acids as probes of human parainfluenza virus-3 haemagglutinin-neuraminidase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-08-18 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 83.898, 95.989, 105.610 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.896 - 1.830 |
| R-factor | 0.1838 |
| Rwork | 0.181 |
| R-free | 0.22780 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4xjq |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.038 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.14) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 29.900 | 29.900 | 1.870 |
| High resolution limit [Å] | 1.830 | 8.970 | 1.830 |
| Rmerge | 0.085 | 0.024 | 1.308 |
| Rmeas | 0.092 | 0.026 | 1.404 |
| Rpim | 0.034 | 0.010 | 0.507 |
| Total number of observations | 508666 | 4440 | 34212 |
| Number of reflections | 69549 | 727 | 4531 |
| <I/σ(I)> | 16.3 | 52.8 | 1.5 |
| Completeness [%] | 91.8 | 97.2 | 98.1 |
| Redundancy | 7.3 | 6.1 | 7.6 |
| CC(1/2) | 0.999 | 1.000 | 0.663 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 293 | citrate buffer, ammonium sulphate, PEG300 |
