6HEZ
M tuberculosis DprE1 in complex with BTZ043
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-02-02 |
Detector | DECTRIS PILATUS 2M-F |
Wavelength(s) | 0.97631 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 78.540, 85.000, 80.500 |
Unit cell angles | 90.00, 103.37, 90.00 |
Refinement procedure
Resolution | 29.600 - 2.300 |
R-factor | 0.20207 |
Rwork | 0.200 |
R-free | 0.24792 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4fdp |
RMSD bond length | 0.010 |
RMSD bond angle | 1.446 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 29.600 | 2.340 |
High resolution limit [Å] | 2.280 | 2.280 |
Rmerge | 0.042 | 0.463 |
Number of reflections | 46680 | |
<I/σ(I)> | 14.5 | 2.3 |
Completeness [%] | 99.0 | 98.6 |
Redundancy | 3.7 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 291 | 24 - 34% w/v polypropylene glycol 400, 100 mM imidazole |