5M2H
Crystal structure of vancomycin-Zn(II)-citrate complex
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-10-02 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.92819 |
Spacegroup name | C 2 2 2 |
Unit cell lengths | 49.038, 57.481, 21.638 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.310 - 0.950 |
R-factor | 0.10616 |
Rwork | 0.105 |
R-free | 0.11758 |
RMSD bond length | 0.042 |
RMSD bond angle | 2.738 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 37.310 | 1.000 |
High resolution limit [Å] | 0.950 | 0.950 |
Rmerge | 0.052 | 0.085 |
Number of reflections | 19399 | |
<I/σ(I)> | 30.1 | 11.7 |
Completeness [%] | 98.2 | 90.5 |
Redundancy | 9.9 | 5.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2 M di-ammonium hydrogen citrate salt and 20% (w/v) PEG 3350 |