6S7S

Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(2-Methoxy-5-(N-phenylsulfamoyl)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	2018-09-24
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9763
Spacegroup name	C 1 2 1
Unit cell lengths	175.566, 96.924, 124.753
Unit cell angles	90.00, 102.86, 90.00

Refinement procedure

Resolution	121.620 - 1.700
R-factor	0.1878
Rwork	0.186
R-free	0.21720
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]	121.620	121.620	1.790
High resolution limit [Å]	1.700	5.360	1.700
Rmerge	0.119	0.035	1.874
Rmeas	0.129	0.038	2.039
Rpim	0.048	0.014	0.791
Total number of observations	1365156	51426	210332
Number of reflections	192812	7309	32613
<I/σ(I)>	10.3	37.8	0.9
Completeness [%]	85.5	99.8	99.5
Redundancy	7.1	7	6.4
CC(1/2)	0.999	0.999	0.412

Crystallization Conditions

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