6TD1
Crystal structure of VNRX-5133 (taniborbactam) bound to KPC-2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALBA BEAMLINE XALOC |
Synchrotron site | ALBA |
Beamline | XALOC |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-05-02 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.90 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 60.557, 79.761, 56.021 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.120 - 1.200 |
R-factor | 0.1368 |
Rwork | 0.136 |
R-free | 0.15210 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6qw9 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.425 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.15.2_3472) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.840 | 1.220 |
High resolution limit [Å] | 1.200 | 1.200 |
Rpim | 0.030 | 0.520 |
Number of reflections | 85505 | 50056 |
<I/σ(I)> | 11.4 | 1.1 |
Completeness [%] | 100.0 | 100 |
Redundancy | 13 | 11.9 |
CC(1/2) | 0.999 | 0.708 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 294.15 | 2.0 M ammonium sulphate, 5% ethanol |