8H7O
Crystal structure of aqualigase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL02U1 |
| Synchrotron site | SSRF |
| Beamline | BL02U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-09-10 |
| Detector | DECTRIS EIGER2 S 9M |
| Wavelength(s) | 0.97915 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 36.850, 78.530, 41.160 |
| Unit cell angles | 90.00, 114.84, 90.00 |
Refinement procedure
| Resolution | 39.260 - 1.550 |
| R-factor | 0.1245 |
| Rwork | 0.123 |
| R-free | 0.15660 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1to1 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.774 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.260 | 1.590 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Number of reflections | 29900 | 2179 |
| <I/σ(I)> | 15.2 | |
| Completeness [%] | 97.0 | |
| Redundancy | 6.9 | |
| CC(1/2) | 0.993 | 0.982 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 293 | 25% isopropanol, 28% PEG 3350, 0.1 M Tris pH 8.5 |
