4P8M
Crystal structure of M. tuberculosis DprE1 in complex with the non-covalent inhibitor QN114
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 | 59.243, 83.981, 90.052 |
Unit cell angles | 90.00, 100.53, 90.00 |
Refinement procedure
Resolution | 47.900 - 2.090 |
R-factor | 0.19215 |
Rwork | 0.190 |
R-free | 0.22945 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.186 |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.900 | 2.220 |
High resolution limit [Å] | 2.090 | 2.090 |
Number of reflections | 97109 | |
<I/σ(I)> | 11.9 | 2.79 |
Completeness [%] | 96.3 | 90.4 |
Redundancy | 2.7 | 2.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 291 | 39% polypropyleneglycol, 100 mM imidazole |