6BEE
Crystal structure of VACV D13 in complex with Rifaximin
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
Synchrotron site | Australian Synchrotron |
Beamline | MX1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-08-02 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 0.953700 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 191.140, 191.140, 253.270 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 20.000 - 3.110 |
R-factor | 0.198 |
Rwork | 0.197 |
R-free | 0.21800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | pdbid 3SAM |
RMSD bond length | 0.007 |
RMSD bond angle | 0.950 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | BUSTER |
Refinement software | BUSTER |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 20.000 | 20.000 | 3.190 |
High resolution limit [Å] | 3.110 | 13.890 | 3.110 |
Rmerge | 0.330 | 0.052 | 2.044 |
Rmeas | 0.337 | 0.053 | 2.092 |
Number of reflections | 49697 | 647 | 3579 |
<I/σ(I)> | 12.96 | 45.46 | 1.89 |
Completeness [%] | 99.9 | 96.6 | 98.6 |
Redundancy | 22.118 | 17.77 | 22.08 |
CC(1/2) | 0.994 | 1.000 | 0.647 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.8 | 298 | 3.5-4.0 M sodium formate and 0.1 M citric acid |