5DTT
Fragments bound to the OXA-48 beta-lactamase: Compound 3
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 | 2015-04-15 |
Detector | RAYONIX MX-225 |
Wavelength(s) | 0.91841 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 88.371, 107.622, 124.553 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.961 - 2.100 |
R-factor | 0.203233976136 |
Rwork | 0.201 |
R-free | 0.24618 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3hbr |
RMSD bond length | 0.002 |
RMSD bond angle | 0.495 |
Data reduction software | XDS (20141118) |
Data scaling software | Aimless |
Phasing software | PHASER (2.5.6) |
Refinement software | PHENIX (dev_2328) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.960 | 2.175 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.161 | 0.795 |
Number of reflections | 69611 | |
<I/σ(I)> | 6.35 | 1.54 |
Completeness [%] | 99.0 | 100 |
Redundancy | 3.7 | 3.8 |
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% 1-butanol |