7POL
Crystal structure of profragilysin-3 (proBFT-3) from Bacteroides fragilis in complex with flumequine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALBA BEAMLINE XALOC |
| Synchrotron site | ALBA |
| Beamline | XALOC |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-11-19 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97926 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 84.020, 84.020, 267.270 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 80.150 - 1.950 |
| R-factor | 0.2014 |
| Rwork | 0.201 |
| R-free | 0.21500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3p24 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.890 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.3) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 80.200 | 1.970 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.143 | |
| Number of reflections | 70841 | 2025 |
| <I/σ(I)> | 12.2 | |
| Completeness [%] | 100.0 | |
| Redundancy | 10.2 | |
| CC(1/2) | 0.999 | 0.749 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277.15 | 20 % (w/v) PEG 3350 0.2 M ammonium sulfate Cryoprotection by soaking for 15-30 seconds in mother liquor supplemented with 2.5M L-proline. |
