5LL7
Crystal structure of KPC-2 carbapenemase in complex with a phenyl boronic inhibitor.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-04-29 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.97778 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.033, 65.764, 72.210 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.565 - 1.400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3c5a |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHENIX |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.565 | 1.420 |
High resolution limit [Å] | 1.400 | 1.400 |
Rmerge | 0.074 | 0.682 |
Number of reflections | 46694 | |
<I/σ(I)> | 7.8 | 1.6 |
Completeness [%] | 98.2 | 96.6 |
Redundancy | 3.5 | 2.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4 | 293 | 15% polyethylene glycol 6000 (PEG 6000), 200mM potassium thiocyanate (KSCN), 100 mM sodium citrate (pH 4) |