4P8H
Crystal structure of M. tuberculosis DprE1 in complex with the nitro-benzothiazole 6a
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 | 2014-02-13 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 72.045, 77.297, 81.209 |
Unit cell angles | 90.00, 100.31, 90.00 |
Refinement procedure
Resolution | 48.840 - 3.000 |
R-factor | 0.24255 |
Rwork | 0.239 |
R-free | 0.30692 |
RMSD bond length | 0.005 |
RMSD bond angle | 1.101 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.840 | 3.180 |
High resolution limit [Å] | 2.990 | 2.990 |
Number of reflections | 33780 | |
<I/σ(I)> | 8.46 | 2.72 |
Completeness [%] | 97.4 | 91.8 |
Redundancy | 2.44 | 2.21 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 291 | 34% Polypropylene glycol 400, 100 mM imidazole |