8TMT
Crystal structure of KPC-44 carbapenemase in complex with vaborbactam
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.3 |
Synchrotron site | ALS |
Beamline | 5.0.3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2021-12-21 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.97648 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 72.380, 72.380, 85.500 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 50.553 - 1.700 |
R-factor | 0.1627 |
Rwork | 0.161 |
R-free | 0.20110 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.017 |
RMSD bond angle | 1.484 |
Data reduction software | iMOSFLM (7.3.0) |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.553 | 1.790 |
High resolution limit [Å] | 1.700 | 1.700 |
Rmerge | 0.072 | 0.482 |
Rmeas | 0.075 | 0.506 |
Rpim | 0.023 | 0.154 |
Number of reflections | 29050 | 4184 |
<I/σ(I)> | 20.7 | 5 |
Completeness [%] | 100.0 | 100 |
Redundancy | 10.58 | |
CC(1/2) | 0.999 | 0.926 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.2 | 298 | 0.2 M lithium sulfate, 0.1 M phosphate-citrate, pH 4.0-4.4, and 22-24% (w/v) PEG 1000 |