6HF3
M tuberculosis DprE1 in complex with a covalently bound nitrobenzothiazinone
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 | 2013-05-19 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.97631 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 78.230, 84.110, 80.770 |
Unit cell angles | 90.00, 103.36, 90.00 |
Refinement procedure
Resolution | 76.113 - 2.200 |
R-factor | 0.2079 |
Rwork | 0.206 |
R-free | 0.23780 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4fdp |
RMSD bond length | 0.008 |
RMSD bond angle | 1.178 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.7.3_928) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 84.100 | 2.260 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.039 | 0.610 |
Number of reflections | 51086 | |
<I/σ(I)> | 14.7 | 2.4 |
Completeness [%] | 98.6 | 97 |
Redundancy | 3.8 | 3.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 291 | 24 - 34 % w/v polypropylene glcyol 400, 100 mM imidazole |