6S7Q
Crystal structure of ergothioneine degrading enzyme Ergothionase from Treponema denticola in complex with desmethyl-ergothioneine sulfonic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-06-23 |
| Detector | DECTRIS PILATUS 2M-F |
| Wavelength(s) | 0.979399 |
| Spacegroup name | P 1 |
| Unit cell lengths | 76.758, 76.937, 174.842 |
| Unit cell angles | 88.56, 81.41, 79.79 |
Refinement procedure
| Resolution | 49.050 - 2.700 |
| R-factor | 0.2274 |
| Rwork | 0.226 |
| R-free | 0.26050 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1gkm |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.553 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | BALBES |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 49.050 | 49.050 | 2.750 |
| High resolution limit [Å] | 2.700 | 14.790 | 2.700 |
| Rmerge | 0.124 | 0.048 | 0.379 |
| Rmeas | 0.147 | 0.059 | 0.448 |
| Rpim | 0.078 | 0.033 | 0.236 |
| Total number of observations | 365688 | 2093 | 18530 |
| Number of reflections | 105530 | 625 | 5321 |
| <I/σ(I)> | 5.8 | 13.6 | 2.3 |
| Completeness [%] | 98.7 | 96.2 | 98.2 |
| Redundancy | 3.5 | 3.3 | 3.5 |
| CC(1/2) | 0.988 | 0.980 | 0.876 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293.5 | PEG4000, PEG200, CaCl2, Tris-HCl |
