4M3E
Rapid and efficient design of new inhibitors of Mycobacterium tuberculosis transcriptional repressor EthR using fragment growing, merging and linking approaches
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-02-10 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.0000 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 122.058, 122.058, 33.836 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.598 - 2.109 |
R-factor | 0.2548 |
Rwork | 0.252 |
R-free | 0.30770 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.018 |
RMSD bond angle | 1.765 |
Data scaling software | SCALA (3.3.16) |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 38.598 | 38.598 | 2.220 |
High resolution limit [Å] | 2.109 | 6.670 | 2.109 |
Rmerge | 0.014 | 0.014 | |
Total number of observations | 3746 | 6247 | |
Number of reflections | 14939 | ||
<I/σ(I)> | 7.7 | 16.2 | 0.6 |
Completeness [%] | 97.6 | 99.6 | 89.1 |
Redundancy | 5.9 | 6.6 | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.7 | 293 | 1.4-1.65 M ammonium sulfate, 15% glycerol, 0.1 M MES, pH 6.7, VAPOR DIFFUSION, HANGING DROP, temperature 293K |