6S88

Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(2-Methoxy-5-((1,2,4,5-tetrahydro-3H-benzo[d]azepin-3-yl)sulfonyl)phenyl)-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	2018-10-21
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9762
Spacegroup name	C 1 2 1
Unit cell lengths	175.710, 96.775, 124.796
Unit cell angles	90.00, 102.74, 90.00

Refinement procedure

Resolution	84.410 - 1.590
R-factor	0.1849
Rwork	0.184
R-free	0.20530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6s43
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]	121.720	121.720	1.670
High resolution limit [Å]	1.590	5.010	1.590
Rmerge	0.123	0.057	1.431
Rmeas	0.137	0.063	1.572
Rpim	0.058	0.027	0.645
Total number of observations	1357807	46957	225699
Number of reflections	246478	8863	38668
<I/σ(I)>	8	23.3	1.2
Completeness [%]	89.7	99.6	96.5
Redundancy	5.5	5.3	5.8
CC(1/2)	0.997	0.997	0.434

Crystallization Conditions

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