4M3B
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 | 2010-12-05 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.0000 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 121.737, 121.737, 33.713 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 60.868 - 2.001 |
R-factor | 0.2034 |
Rwork | 0.202 |
R-free | 0.24050 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.027 |
RMSD bond angle | 1.874 |
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] | 60.868 | 60.868 | 2.110 |
High resolution limit [Å] | 2.001 | 6.330 | 2.001 |
Rmerge | 0.026 | 0.430 | |
Total number of observations | 6070 | 27520 | |
Number of reflections | 17731 | ||
<I/σ(I)> | 23.5 | 19 | 1.8 |
Completeness [%] | 99.8 | 99.6 | 98.9 |
Redundancy | 10.7 | 9.2 | 11 |
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 |