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 |