9JOQ
SDACS: A synergistic strategy using both crystallographic and AlphaFold structures to improve thermostability and activity of N-Acetylhexosaminidase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL18U1 |
| Synchrotron site | SSRF |
| Beamline | BL18U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-07-08 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | I 4 |
| Unit cell lengths | 169.763, 169.763, 73.358 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.960 - 1.995 |
| R-factor | 0.190686019711 |
| Rwork | 0.189 |
| R-free | 0.22250 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.815 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 38.000 | 2.066 |
| High resolution limit [Å] | 1.995 | 1.995 |
| Number of reflections | 70138 | 6328 |
| <I/σ(I)> | 12.89 | |
| Completeness [%] | 99.8 | |
| Redundancy | 12.8 | |
| CC(1/2) | 0.998 | 0.846 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 291 | 0.1M Tris-bis, 28%PEGmme2000 |
