6XJ3
Crystal structure of Class D beta-lactamase from Klebsiella quasipneumoniae in complex with avibactam
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 19-ID |
Synchrotron site | APS |
Beamline | 19-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-04-04 |
Detector | DECTRIS PILATUS3 X 6M |
Wavelength(s) | 0.97918 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 69.552, 88.669, 76.100 |
Unit cell angles | 90.00, 99.15, 90.00 |
Refinement procedure
Resolution | 34.590 - 1.850 |
R-factor | 0.1818 |
Rwork | 0.180 |
R-free | 0.21930 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1k38 |
Data reduction software | HKL-3000 |
Data scaling software | SCALEPACK |
Phasing software | HKL-3000 |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.880 |
High resolution limit [Å] | 1.850 | 5.020 | 1.850 |
Rmerge | 0.039 | 0.034 | 0.322 |
Rmeas | 0.046 | 0.041 | 0.420 |
Rpim | 0.025 | 0.022 | 0.265 |
Total number of observations | 253183 | ||
Number of reflections | 75097 | 3933 | 2997 |
<I/σ(I)> | 12 | ||
Completeness [%] | 96.7 | 98.5 | 78.1 |
Redundancy | 3.4 | 3.5 | 2.3 |
CC(1/2) | 0.998 | 0.868 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 289 | 0.2M Calcium chloride, 0.1M Tris-chloride, 25% PEG4000 |