5QAU
OXA-48 IN COMPLEX WITH COMPOUND 26a
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 | 2016-09-30 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 89.695, 108.732, 124.164 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.900 - 1.750 |
| Rwork | 0.178 |
| R-free | 0.21300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | : 5dtk |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.879 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.900 | 1.810 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.074 | 0.777 |
| Rmeas | 0.080 | 0.890 |
| Number of reflections | 46442 | |
| <I/σ(I)> | 10.15 | 1.6 |
| Completeness [%] | 97.5 | |
| Redundancy | 4.2 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 0.1 M HEPES pH 7.5, 8-11% PEG 8000 and 4-8% 1-butanol |
