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 |