3Q0V
ETHR From mycobacterium tuberculosis in complex with compound bdm31369
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-2 |
Synchrotron site | ESRF |
Beamline | ID14-2 |
Temperature [K] | 100 |
Wavelength(s) | 0.933 |
Spacegroup name | P 41 |
Unit cell lengths | 121.560, 121.560, 33.770 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 1.950 |
R-factor | 0.16926 |
Rwork | 0.166 |
R-free | 0.22754 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.024 |
RMSD bond angle | 1.863 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | MOLREP |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 20.000 |
High resolution limit [Å] | 1.950 |
Number of reflections | 36781 |
Completeness [%] | 99.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 298 | Crystals were obtained by the vapor diffusion method, using 0.17M ammonium sulfate, 0.085M sodium cacodylate (pH 6.5), 15% glycerol and 25 35% polyethylene glycol 8,000 as the crystallization solution. The ligands were dissolved in 100% DMSO., VAPOR DIFFUSION, HANGING DROP, temperature 298K |