9M2G
Crystal Structure of the double mutant (Y128F and C222A) 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) | 0.88560 |
| Spacegroup name | I 4 |
| Unit cell lengths | 111.726, 111.726, 70.927 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.850 - 1.300 |
| R-factor | 0.14424 |
| Rwork | 0.143 |
| R-free | 0.17126 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.721 |
| 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] | 40.850 | 1.340 |
| High resolution limit [Å] | 1.290 | 1.290 |
| Rmerge | 0.051 | 0.527 |
| Rmeas | 0.058 | 0.592 |
| Rpim | 0.026 | 0.266 |
| Number of reflections | 74539 | 3727 |
| <I/σ(I)> | 13 | 2.6 |
| Completeness [%] | 94.9 | 94.4 |
| Redundancy | 4.4 | 4.8 |
| CC(1/2) | 0.998 | 0.855 |
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 |
