8VII
EgtB-IV from Crocosphaera subtropica, an ergothioneine-biosynthetic type IV sulfoxide synthase in complex with cysteine and hercynine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CHESS BEAMLINE 7B2 |
| Synchrotron site | CHESS |
| Beamline | 7B2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-10-19 |
| Detector | DECTRIS EIGER2 S 16M |
| Wavelength(s) | 0.9686 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 62.197, 94.511, 83.747 |
| Unit cell angles | 90.00, 100.16, 90.00 |
Refinement procedure
| Resolution | 29.430 - 1.621 |
| R-factor | 0.1667 |
| Rwork | 0.166 |
| R-free | 0.19340 |
| Structure solution method | SIR |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.978 |
| Data reduction software | XDS (XDS-Apple_M1) |
| Data scaling software | XDS (XDS-Apple_M1) |
| Phasing software | PHASER (1.20.1_4487) |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.430 | 1.678 |
| High resolution limit [Å] | 1.621 | 1.621 |
| Rmerge | 0.064 | 0.534 |
| Rmeas | 0.090 | 0.756 |
| Rpim | 0.064 | 0.534 |
| Number of reflections | 116826 | 9442 |
| <I/σ(I)> | 6.7 | 1.25 |
| Completeness [%] | 96.7 | 78.18 |
| Redundancy | 1.9 | 1.8 |
| CC(1/2) | 0.993 | 0.551 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.1 | 293 | 0.1 M Bis-Tris, pH 6.1, 0.2 M ammonium acetate, 21% PEG3350 |
