9M5I
Crystal Structure of the double mutant (P94A and Y128F) of Sortase E from Thermobifida fusca
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-04-08 |
| Detector | DECTRIS EIGER2 S 16M |
| Wavelength(s) | 0.885603 |
| Spacegroup name | I 4 |
| Unit cell lengths | 111.554, 111.554, 72.562 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.140 - 1.500 |
| R-factor | 0.1509 |
| Rwork | 0.149 |
| R-free | 0.18955 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.584 |
| 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] | 41.140 | 1.560 |
| High resolution limit [Å] | 1.490 | 1.490 |
| Rmerge | 0.066 | 0.773 |
| Rmeas | 0.075 | 0.880 |
| Rpim | 0.036 | 0.412 |
| Number of reflections | 50237 | 2512 |
| <I/σ(I)> | 10.6 | 2 |
| Completeness [%] | 94.3 | |
| Redundancy | 3.9 | |
| CC(1/2) | 0.994 | 0.684 |
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 |
