4P8Y
Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor Ty21c
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-06-24 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 77.064, 83.312, 80.659 |
Unit cell angles | 90.00, 103.00, 90.00 |
Refinement procedure
Resolution | 42.300 - 2.010 |
R-factor | 0.21061 |
Rwork | 0.209 |
R-free | 0.24823 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.223 |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.300 | 2.130 |
High resolution limit [Å] | 2.010 | 2.010 |
Number of reflections | 122280 | |
<I/σ(I)> | 15.8 | 3.57 |
Completeness [%] | 93.7 | 89.7 |
Redundancy | 2.2 | 2.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 291 | 42% Polyproylene glycol 400, 100 mM imidazole |