8JAD

Crystal structure of Mycobacterium tuberculosis LpqY in complex with trehalose analogue YB-17

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	57.591, 63.000, 143.407
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.330 - 2.300
Rwork	0.216
R-free	0.26000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.763
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660: ???)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.340
High resolution limit [Å]	2.280	2.280
Rmerge	0.127
Number of reflections	23864	2323
<I/σ(I)>	13.06
Completeness [%]	99.1
Redundancy	12.7
CC(1/2)	0.998	0.774

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