5OX2
Crystal structure of thymoligase, a substrate-tailored peptiligase variant
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, DESY BEAMLINE P11 |
| Synchrotron site | PETRA III, DESY |
| Beamline | P11 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-04-17 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 1.0332 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 47.478, 40.061, 64.250 |
| Unit cell angles | 90.00, 106.04, 90.00 |
Refinement procedure
| Resolution | 45.600 - 2.240 |
| R-factor | 0.19004 |
| Rwork | 0.188 |
| R-free | 0.22998 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.356 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.600 | 2.320 |
| High resolution limit [Å] | 2.240 | 2.240 |
| Rmerge | 0.102 | 0.479 |
| Rpim | 0.071 | 0.350 |
| Number of reflections | 10355 | 950 |
| <I/σ(I)> | 7.8 | |
| Completeness [%] | 91.6 | 92.1 |
| Redundancy | 3.5 | |
| CC(1/2) | 0.990 | 0.780 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 294 | 1.0 M Ammonium Sulfate, 0.1 M Bis-tris, 1% PEG3350 |
