5QA6
OXA-48 IN COMPLEX WITH COMPOUND 4a
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-12-01 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.8726 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 89.008, 108.992, 124.791 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.920 - 1.950 |
| Rwork | 0.167 |
| R-free | 0.20480 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | : 5dtk |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.830 |
| 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] | 41.920 | 2.020 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.126 | 0.659 |
| Rmeas | 0.140 | 0.740 |
| Number of reflections | 40332 | |
| <I/σ(I)> | 9.12 | 2.15 |
| Completeness [%] | 99.6 | |
| Redundancy | 4.7 | 4.6 |
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 |
