5TG5
OXA-24/40 in Complex with Boronic Acid BA8
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-D |
| Synchrotron site | APS |
| Beamline | 21-ID-D |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-07-19 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 1.12713 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 102.974, 102.974, 86.730 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 72.810 - 1.750 |
| R-factor | 0.1792 |
| Rwork | 0.178 |
| R-free | 0.20735 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3pae |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.849 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 102.970 |
| High resolution limit [Å] | 1.750 |
| Rmerge | 0.087 |
| Number of reflections | 45159 |
| <I/σ(I)> | 12 |
| Completeness [%] | 95.0 |
| Redundancy | 7.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | 100 mM TRIS-HCl, pH 8.5, 2.0 M ammonium sulfate |
