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 |
