8SDT
Crystal structure of PDC-3 beta-lactamase in complex with the boronic acid inhibitor S02030
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-02-04 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97946 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 44.734, 71.604, 106.622 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.970 - 1.380 |
R-factor | 0.1289 |
Rwork | 0.127 |
R-free | 0.16390 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3s22 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.521 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 37.970 | 1.400 |
High resolution limit [Å] | 1.380 | 1.380 |
Rmerge | 0.056 | 0.632 |
Number of reflections | 70912 | 3259 |
<I/σ(I)> | 15.3 | 1.9 |
Completeness [%] | 99.4 | 93.5 |
Redundancy | 6.2 | 4.7 |
CC(1/2) | 0.998 | 0.712 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 100 mM Imidazole pH 7.0, 2-8% isopropyl alcohol (IPA), and 16-34% PEG 3350. Protein is in 10 mM HEPES pH 7.5, 150 mM NaCl and 5% glycerol |