10QG
Crystal Structure of Treponema denticola Sialidase (TDE_0471) bound to Neu5Ac2en (DANA)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-B |
| Synchrotron site | APS |
| Beamline | 23-ID-B |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-09-28 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0331 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 129.811, 65.547, 91.679 |
| Unit cell angles | 90.00, 106.15, 90.00 |
Refinement procedure
| Resolution | 59.314 - 1.549 |
| Rwork | 0.138 |
| R-free | 0.15300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.656 |
| Data reduction software | xia2 (3.8.0) |
| Data scaling software | Aimless (0.7.9) |
| Phasing software | PHASER (2.3.8) |
| Refinement software | REFMAC (5.8.0411) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 59.314 | 1.590 |
| High resolution limit [Å] | 1.549 | 1.550 |
| Rmerge | 0.077 | 0.274 |
| Number of reflections | 104014 | 4956 |
| <I/σ(I)> | 11.8 | 4.5 |
| Completeness [%] | 97.1 | 94.6 |
| Redundancy | 4.7 | 4.7 |
| CC(1/2) | 0.994 | 0.943 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 296 | 100 mM HEPES, pH 7.8, 20 mM Cadmium chloride, 25% PEG400, soak in mother liquor with 25 mM DANA for 20 min |
