5TG4
OXA-24/40 in Complex with Boronic Acid BA16
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-07-17 |
| Detector | RAYONIX MX-225 |
| Wavelength(s) | 0.97872 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 102.347, 102.347, 85.438 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 72.370 - 1.440 |
| R-factor | 0.11311 |
| Rwork | 0.112 |
| R-free | 0.13217 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3pae |
| RMSD bond length | 0.025 |
| RMSD bond angle | 2.280 |
| 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] | 102.350 |
| High resolution limit [Å] | 1.440 |
| Rmerge | 0.062 |
| Number of reflections | 82068 |
| <I/σ(I)> | 19.7 |
| Completeness [%] | 100.0 |
| Redundancy | 8 |
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 |
