8VIH
EgtB-IV from Crocosphaera subtropica, an ergothioneine-biosynthetic type IV sulfoxide synthase in complex with hercynine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08ID-1 |
| Synchrotron site | CLSI |
| Beamline | 08ID-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-08-15 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.9537 |
| 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 | 47.260 - 1.550 |
| R-factor | 0.1799 |
| Rwork | 0.180 |
| R-free | 0.19830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.325 |
| 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] | 47.260 | 1.605 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Rmerge | 0.051 | 0.594 |
| Rmeas | 0.073 | 0.841 |
| Rpim | 0.051 | 0.594 |
| Number of reflections | 136888 | 13254 |
| <I/σ(I)> | 7.38 | 1.13 |
| Completeness [%] | 99.1 | 96.69 |
| Redundancy | 1.9 | 1.9 |
| CC(1/2) | 0.996 | 0.506 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.9 | 293 | 0.1 M Bis-Tris, pH 5.9, 23% PEG3350, 0.2 M ammonium acetate |
