8OPU
Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Sulfamethoxazole (Fragment-B-E1)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-06-30 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.8950 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 248.757, 135.081, 119.741 |
Unit cell angles | 90.00, 110.61, 90.00 |
Refinement procedure
Resolution | 46.590 - 3.040 |
R-factor | 0.2098 |
Rwork | 0.208 |
R-free | 0.24610 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4b3h |
RMSD bond length | 0.002 |
RMSD bond angle | 0.417 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.420 | 3.154 |
High resolution limit [Å] | 3.040 | 3.045 |
Number of reflections | 70733 | 6886 |
<I/σ(I)> | 6.48 | |
Completeness [%] | 99.4 | |
Redundancy | 6.4 | |
CC(1/2) | 0.984 | 0.538 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 295 | 2 M Ammonium Sulfate, 0.1M Tris pH 8.5 |