6QWB
Crystal structure of KPC-4 complexed with relebactam (16 hour soak)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-08-04 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.94 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 59.987, 79.150, 55.995 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.712 - 1.040 |
R-factor | 0.1209 |
Rwork | 0.120 |
R-free | 0.13410 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5ul8 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.345 |
Data reduction software | xia2 |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX ((1.12_2829: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.810 | 1.060 |
High resolution limit [Å] | 1.040 | 1.040 |
Rpim | 0.037 | 0.481 |
Number of reflections | 127468 | 5695 |
<I/σ(I)> | 12.7 | 2.2 |
Completeness [%] | 99.4 | |
Redundancy | 12.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 294.15 | 2.0M Ammonium sulphate, 5% ethanol |