6BEH
Crystal structure of VACV D13 in complex with Rifapentine
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 | 190.790, 190.790, 253.530 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 29.680 - 3.000 |
R-factor | 0.199 |
Rwork | 0.198 |
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 reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | BUSTER (2.10) |
Refinement software | BUSTER (2.10.3) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.680 | 29.680 | 3.080 |
High resolution limit [Å] | 3.000 | 13.430 | 3.000 |
Rmerge | 0.215 | 0.036 | 1.382 |
Rmeas | 0.222 | 0.037 | 1.430 |
Number of reflections | 53571 | 621 | 3929 |
<I/σ(I)> | 15.47 | 59.09 | 2.26 |
Completeness [%] | 97.6 | 83.6 | 98.4 |
Redundancy | 15.741 | 13.448 | 15.703 |
CC(1/2) | 0.993 | 1.000 | 0.608 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.8 | 293 | 3.5-4.0 M sodium formate and 0.1 M citric acid |