8F5V
Crystal structure of Mycobacterium tuberculosis Mycothiol S-transferase enzyme in complex with mycothiol and Zn2+
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-D |
Synchrotron site | APS |
Beamline | 21-ID-D |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-08-16 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 1.00799 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 75.027, 76.732, 53.261 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.700 - 1.450 |
R-factor | 0.1797 |
Rwork | 0.179 |
R-free | 0.20300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | Mtb_MST apo structure |
RMSD bond length | 0.006 |
RMSD bond angle | 0.885 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHENIX (1.18.2-3874) |
Refinement software | PHENIX (1.18.2-3874) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 53.640 | 1.530 |
High resolution limit [Å] | 1.450 | 1.450 |
Rmerge | 0.086 | 0.675 |
Rmeas | 0.089 | 0.722 |
Rpim | 0.025 | 0.249 |
Total number of observations | 661343 | 53447 |
Number of reflections | 53687 | 6675 |
<I/σ(I)> | 16.3 | 2.8 |
Completeness [%] | 97.4 | |
Redundancy | 12.3 | 8 |
CC(1/2) | 0.999 | 0.878 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 289 | 0.1 M Bis-Tris pH 6.5, 0.2 M Magnesium chloride hexahydrate, 16% Polyethylene glycol 3350, 0.1 M Ammonium sulfate |