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