6FX6
Thioester domain of the Staphylococcus aureus TIE protein
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-01-29 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.920 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 44.029, 73.612, 74.651 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 74.650 - 2.250 |
| R-factor | 0.2043 |
| Rwork | 0.202 |
| R-free | 0.24590 |
| Structure solution method | SAD |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.159 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | SHELXD |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 74.650 | 2.320 |
| High resolution limit [Å] | 2.250 | 2.250 |
| Rmerge | 0.138 | 1.067 |
| Number of reflections | 12054 | 1084 |
| <I/σ(I)> | 20.5 | 3.3 |
| Completeness [%] | 99.8 | 97.8 |
| Redundancy | 26.8 | 21.1 |
| CC(1/2) | 0.999 | 0.873 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | PEG 2000 monomethyl ether, Tris, zinc acetate |
