6BEC
Crystal structure of VACV D13 in complex with Rifabutin
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 210r |
Wavelength(s) | 0.953700 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 188.620, 188.620, 261.550 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 19.990 - 2.910 |
R-factor | 0.197 |
Rwork | 0.195 |
R-free | 0.22600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | pdbid 3SAM |
RMSD bond length | 0.008 |
RMSD bond angle | 0.970 |
Data scaling software | XSCALE |
Refinement software | BUSTER |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 19.990 | 19.990 | 2.980 |
High resolution limit [Å] | 2.910 | 13.000 | 2.910 |
Rmerge | 0.271 | 0.045 | 1.733 |
Rmeas | 0.280 | 0.047 | 1.793 |
Number of reflections | 60691 | 795 | 4296 |
<I/σ(I)> | 12.45 | 42.35 | 1.87 |
Completeness [%] | 99.8 | 97.1 | 97.5 |
Redundancy | 15.369 | 12.348 | 15.058 |
CC(1/2) | 0.994 | 0.999 | 0.625 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.8 | 293 | 1.7-2.2 M sodium formate and 0.1 M citric acid |