5DTK
Fragments bound to the OXA-48 beta-lactamase: Compound 17
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-05-28 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9184 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.523, 124.310, 108.742 |
| Unit cell angles | 90.00, 98.26, 90.00 |
Refinement procedure
| Resolution | 49.379 - 1.600 |
| R-factor | 0.145862928729 |
| Rwork | 0.146 |
| R-free | 0.17247 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3hbr |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.949 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER (2.5.6) |
| Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.380 | 1.531 |
| High resolution limit [Å] | 1.478 | 1.478 |
| Rmerge | 0.082 | 1.033 |
| Number of reflections | 195258 | |
| <I/σ(I)> | 9.67 | 0.82 |
| Completeness [%] | 98.0 | 85.02 |
| Redundancy | 3.3 | 2.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 295 | 0.1M HEPES pH 7.5, 8-12% PEG8000, 4% butanol |
