4NEC
Conversion of a Disulfide Bond into a Thioacetal Group during Echinomycin Biosynthesis
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2011-12-10 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 58.187, 146.880, 58.187 |
| Unit cell angles | 90.00, 102.63, 90.00 |
Refinement procedure
| Resolution | 45.420 - 1.500 |
| R-factor | 0.15248 |
| Rwork | 0.150 |
| R-free | 0.19016 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | AMPLE generated Ensemble model from ROSETTA decoys |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.170 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | AMPLE |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 48.960 |
| High resolution limit [Å] | 1.500 |
| Rmerge | 0.114 |
| Number of reflections | 151355 |
| <I/σ(I)> | 5.4 |
| Completeness [%] | 99.7 |
| Redundancy | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.1 | 293 | 0.1M sodium cacodylate pH 6.1, 0.2M sodium acetate trihydrate, 30% (w/v) PEG 8000, 14% (v/v) ethylene glycol, 2.7% (w/v) sucrose, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
