9IV0
Crystal Structure of Sortase E mutant Y128F from Thermobifida fusca
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-06-08 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.87313 |
| Spacegroup name | I 4 |
| Unit cell lengths | 111.299, 111.299, 71.158 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.820 - 1.830 |
| R-factor | 0.179 |
| Rwork | 0.177 |
| R-free | 0.21404 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.580 |
| Data reduction software | autoPROC |
| Data scaling software | autoPROC |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.820 | 1.880 |
| High resolution limit [Å] | 1.830 | 1.830 |
| Rmerge | 0.108 | 0.740 |
| Rmeas | 0.123 | 0.837 |
| Rpim | 0.051 | 0.340 |
| Number of reflections | 32788 | 1639 |
| <I/σ(I)> | 8.9 | 2.2 |
| Completeness [%] | 95.7 | 94.2 |
| Redundancy | 5.5 | 5.7 |
| CC(1/2) | 0.990 | 0.800 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 295 | 1.5M Lithium sulfate, 0.1M HEPES-NaOH, pH 7.5 |
