9DEH
The designed serine hydrolase known as win31
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 17-ID-2 |
| Synchrotron site | NSLS-II |
| Beamline | 17-ID-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2024-07-15 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.97936 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 63.400, 106.993, 116.659 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 58.330 - 2.210 |
| R-factor | 0.2406 |
| Rwork | 0.239 |
| R-free | 0.27110 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.725 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.21_5207) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 58.330 | 2.330 |
| High resolution limit [Å] | 2.210 | 2.210 |
| Rmerge | 0.284 | 3.183 |
| Rpim | 0.090 | 1.024 |
| Number of reflections | 40598 | 5849 |
| <I/σ(I)> | 6.4 | |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 11.3 | 11.4 |
| CC(1/2) | 0.977 | 0.424 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2 M di-Ammonium tartrate and 20% (w/v) PEG 3350 |
