8JAC

Crystal structure of Mycobacterium tuberculosis LpqY in complex with trehalose analogue YB-16

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.978
Spacegroup name	P 21 21 21
Unit cell lengths	57.748, 62.864, 143.906
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.340 - 2.100
Rwork	0.203
R-free	0.24000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.610
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549: ???)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.150
High resolution limit [Å]	2.090	2.090
Rmerge	0.151
Number of reflections	31351	3067
<I/σ(I)>	13.79
Completeness [%]	99.8
Redundancy	13
CC(1/2)	0.999	0.813

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	50 mM Magnesium sulfate hydrate, 50 mM HEPES sodium pH 7.0 and 1.6 M Lithium sulfate monohydrate