6S43

Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-(Azocan-1-ylsulfonyl)-2-methoxyphenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-24
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9763
Spacegroup name	C 1 2 1
Unit cell lengths	175.313, 96.567, 124.349
Unit cell angles	90.00, 102.70, 90.00

Refinement procedure

Resolution	84.090 - 1.420
R-factor	0.17095
Rwork	0.170
R-free	0.19025
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5f91
Data reduction software	XDS
Data scaling software	Aimless (0.7.2)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	84.090	84.090	1.500
High resolution limit [Å]	1.420	4.500	1.420
Rmerge	0.106	0.050	1.682
Rmeas	0.114	0.054	1.811
Rpim	0.042	0.020	0.663
Total number of observations	2627362	85715	403102
Number of reflections	359390	12150	54822
<I/σ(I)>	9.6	31.6	1.1
Completeness [%]	95.5	99.8	100
Redundancy	7.3	7.1	7.4
CC(1/2)	0.998	0.998	0.465

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	292	NaCl, Tris, TCEP, PEG3350, DMSO, magnesium formate