5A5Z
Approved Drugs Containing Thiols as Inhibitors of Metallo-beta- lactamases: Strategy To Combat Multidrug-Resistant Bacteria
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-09-13 |
Detector | DECTRIS PILATUS |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 108.047, 108.047, 92.571 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.659 - 2.600 |
R-factor | 0.2103 |
Rwork | 0.208 |
R-free | 0.25180 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3Q6X |
RMSD bond length | 0.004 |
RMSD bond angle | 0.739 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHENIX |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.660 | 2.690 |
High resolution limit [Å] | 2.600 | 2.600 |
Rmerge | 0.210 | 1.250 |
Number of reflections | 17411 | |
<I/σ(I)> | 12.17 | 1.89 |
Completeness [%] | 100.0 | 100 |
Redundancy | 9.2 | 9.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | FOR CRYSTALLIZATION, THE PURIFIED PROTEIN WAS CONCENTRATED TO 19.88 MG/ML. APO - NDM - 1 CRYSTALS WERE GROWN AT 25 C FOR 3 WEEKS USING THE HANGING - DROP VAPOUR DIFFUSION METHOD BY MIXING 0.7UL OF PROTEIN SOLUTION WITH 1UL OF RESERVOIR BUFFER (24 % PEG 1500 AND 0.05 M TBG (SODIUM TARTRATE/BIS - TRIS/GLYCYLGLYCINE) PH 4) AND 0.3UL OF 1/10 DILUTION OF NDM - 1 CRYSTAL SEEDS STOCK. |