5TG6
OXA-24/40 in Complex with Boronic Acid BA4
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 | 102.418, 102.418, 85.049 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 72.420 - 1.780 |
R-factor | 0.16874 |
Rwork | 0.167 |
R-free | 0.19244 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3pae |
RMSD bond length | 0.011 |
RMSD bond angle | 1.527 |
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] | 86.680 |
High resolution limit [Å] | 1.780 |
Rmerge | 0.094 |
Number of reflections | 41363 |
<I/σ(I)> | 12.4 |
Completeness [%] | 93.7 |
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 |