5DTS
Fragments bound to the OXA-48 beta-lactamase: Compound 2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-01-25 |
| Detector | RAYONIX MX-225 |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 89.600, 109.630, 125.010 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 54.300 - 1.940 |
| R-factor | 0.239620913037 |
| Rwork | 0.239 |
| R-free | 0.27446 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3hbr |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.481 |
| Data reduction software | XDS (20141118) |
| Data scaling software | XDS |
| Phasing software | PHASER (2.5.6) |
| Refinement software | PHENIX (dev_2328) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 54.300 | 2.009 |
| High resolution limit [Å] | 1.940 | 1.940 |
| Rmerge | 0.193 | 0.838 |
| Number of reflections | 89763 | |
| <I/σ(I)> | 5.24 | 1.29 |
| Completeness [%] | 98.0 | |
| Redundancy | 7.2 | 5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 295 | 0.1M HEPES pH 7.5 8-12 % PEG 8000 4% 1-butanol |
