6SIY
PaaK family AMP-ligase with AMP and substrate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-05-18 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 107.373, 138.584, 130.414 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 69.290 - 1.950 |
| R-factor | 0.1883 |
| Rwork | 0.186 |
| R-free | 0.22870 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6siw |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.455 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 69.290 | 1.980 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.060 | 0.841 |
| Number of reflections | 70886 | 3771 |
| <I/σ(I)> | 13.2 | 1.4 |
| Completeness [%] | 100.0 | 99.6 |
| Redundancy | 7.1 | 6.5 |
| CC(1/2) | 0.999 | 0.510 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2 M KSCN, 0.1 M sodium citrate pH 6.0, 30% PEG MME 2K |
