5CXO
Intriguing role of epoxide hydrolase/cyclase-like enzyme SalBIII in pyran ring formation in polyether salinomycin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
| Synchrotron site | PETRA III, EMBL c/o DESY |
| Beamline | P13 (MX1) |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-09-24 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9772373 |
| Spacegroup name | I 21 21 21 |
| Unit cell lengths | 53.047, 101.935, 120.856 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 77.920 - 1.800 |
| R-factor | 0.21415 |
| Rwork | 0.211 |
| R-free | 0.27517 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3rga |
| RMSD bond length | 0.022 |
| RMSD bond angle | 2.336 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 77.920 | 1.900 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.037 | 0.362 |
| Number of reflections | 30391 | |
| <I/σ(I)> | 37 | 6.8 |
| Completeness [%] | 98.9 | 98.7 |
| Redundancy | 13.1 | 13.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 300 | 25% PEG 400, 20% PEG3350, 0.1 M MgCl2, 0.1 M Tris-HCl |
