5Z9Y

Crystal structure of Mycobacterium tuberculosis thiazole synthase (ThiG) complexed with DXP

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	2017-12-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97852
Spacegroup name	P 61 2 2
Unit cell lengths	116.670, 116.670, 123.320
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	58.335 - 1.480
R-factor	0.1646
Rwork	0.163
R-free	0.18840
RMSD bond length	0.021
RMSD bond angle	1.855
Data reduction software	XDS
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	61.660	61.710	1.510
High resolution limit [Å]	1.480	4.020	1.480
Rmeas	0.088	0.041	2.408
Rpim	0.014	0.007	0.521
Total number of observations	2970865	152477	79137
Number of reflections	82214	4500	3881
<I/σ(I)>	26.2	90.6	1.4
Completeness [%]	99.7	100	95.6
Redundancy	36.1	33.9	20.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	289	0.2 M sodium malonate pH 5.0, 20% (w/v) PEG 3350