6KW0
The structure of EanB/Y353F-Cys412-persulfide in tetrahedral intermediate state with ergothioneine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U1 |
Synchrotron site | SSRF |
Beamline | BL17U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-05-21 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.979 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 59.206, 87.413, 92.106 |
Unit cell angles | 90.00, 91.80, 90.00 |
Refinement procedure
Resolution | 49.000 - 2.800 |
R-factor | 0.1988 |
Rwork | 0.196 |
R-free | 0.25040 |
Structure solution method | MOLECULAR REPLACEMENT |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | PHENIX |
Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.840 |
High resolution limit [Å] | 2.790 | 2.790 |
Rmerge | 0.245 | 1.614 |
Number of reflections | 23952 | 1182 |
<I/σ(I)> | 8.7 | |
Completeness [%] | 99.8 | |
Redundancy | 5.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | 0.1 M MES/imidazole pH6.5 0.03 M of each halide 12.5% PEG1000 12.5%PEG3350 12.5% MPD |