8UUB
Structure of hypothiocyanous acid reductase (Har) from Streptococcus pneumoniae
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-08-04 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.954 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 122.259, 122.259, 92.439 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.100 - 1.500 |
| R-factor | 0.15921 |
| Rwork | 0.158 |
| R-free | 0.18311 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.014 |
| RMSD bond angle | 2.028 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MrBUMP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.100 | 1.530 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Number of reflections | 110989 | 4979 |
| <I/σ(I)> | 15.2 | |
| Completeness [%] | 99.6 | |
| Redundancy | 26.6 | |
| CC(1/2) | 0.999 | 0.754 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | 2.4 M sodium malonate dibasic, pH 7.0 |
