8QD4
Ayg1p active site converted to tetrahedral sulfonate ester
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-01-31 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 85.640, 107.550, 92.540 |
| Unit cell angles | 90.00, 90.01, 90.00 |
Refinement procedure
| Resolution | 46.490 - 1.800 |
| R-factor | 0.23586 |
| Rwork | 0.235 |
| R-free | 0.24649 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 1.287 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.900 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.066 | 0.546 |
| Number of reflections | 148659 | 22485 |
| <I/σ(I)> | 9.4 | 1.9 |
| Completeness [%] | 95.9 | 97.4 |
| Redundancy | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 150 mM K/Na tartrate, 25% PEG 3350 |
