8RR6

MenT3 (aka TglT) toxin (Rv1045) from Mycobacterium tuberculosis H37Rv, non-phosphorylated

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 32 2 1
Unit cell lengths	95.272, 95.272, 69.028
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.250 - 1.780
R-factor	0.2074
Rwork	0.207
R-free	0.22290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.458
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.250	1.845
High resolution limit [Å]	1.780	1.780
Rmerge	0.097	5.678
Rmeas	0.099	5.822
Number of reflections	34876	3443
<I/σ(I)>	12.64	0.27
Completeness [%]	97.3	75.14
Redundancy	19.9	20
CC(1/2)	0.999	0.587

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	294	0.2 M calcium acetate hydrate, 0.1 M Tris pH 8.5 and 25% w/v PEG 2000 MME