4M3G
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 | 2011-10-24 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.0000 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 121.850, 121.850, 34.154 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.530 - 2.300 |
R-factor | 0.2022 |
Rwork | 0.200 |
R-free | 0.24020 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.023 |
RMSD bond angle | 1.811 |
Data scaling software | SCALA (3.3.20) |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.617 | 40.617 | 2.320 |
High resolution limit [Å] | 2.202 | 6.960 | 2.202 |
Rmerge | 0.018 | 0.932 | |
Total number of observations | 3317 | 14470 | |
Number of reflections | 13616 | ||
<I/σ(I)> | 14.1 | 35.4 | 0.8 |
Completeness [%] | 99.7 | 99.6 | 98.1 |
Redundancy | 7.7 | 6.5 | 7.6 |
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 |