6WN0
The structure of a CoA-dependent acyl-homoserine lactone synthase, RpaI, with the adduct of SAH and p-coumaroyl CoA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 80 |
| Detector technology | CCD |
| Collection date | 2018-04-11 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97857 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 42.519, 100.512, 105.047 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.000 - 1.850 |
| R-factor | 0.1887 |
| Rwork | 0.187 |
| R-free | 0.22880 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5w8e |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.491 |
| Data reduction software | HKL-3000 |
| Data scaling software | SCALEPACK |
| Phasing software | BUCCANEER |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.880 |
| High resolution limit [Å] | 1.850 | 5.020 | 1.850 |
| Rmerge | 0.114 | 0.034 | 0.765 |
| Rmeas | 0.124 | 0.037 | 0.837 |
| Rpim | 0.047 | 0.013 | 0.326 |
| Total number of observations | 236834 | ||
| Number of reflections | 38339 | 2089 | 1819 |
| <I/σ(I)> | 5.9 | ||
| Completeness [%] | 97.4 | 96.3 | 96.1 |
| Redundancy | 6.2 | 6.5 | 6 |
| CC(1/2) | 0.999 | 0.701 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 282 | 0.1 M Bis-Tris, pH 5.5, 25% w/v PEG3350 |
