6S7K

Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(2-Methoxy-5-(N-methylsulfamoyl)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	174.669, 96.388, 123.707
Unit cell angles	90.00, 102.65, 90.00

Refinement procedure

Resolution	120.700 - 1.550
R-factor	0.172
Rwork	0.171
R-free	0.19500
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]	120.700	120.700	1.640
High resolution limit [Å]	1.550	4.910	1.550
Rmerge	0.118	0.053	1.626
Rmeas	0.127	0.057	1.753
Rpim	0.047	0.021	0.647
Total number of observations	1955581	66974	307235
Number of reflections	269937	9327	41988
<I/σ(I)>	9.5	30.5	1.1
Completeness [%]	93.7	99.8	100
Redundancy	7.2	7.2	7.3
CC(1/2)	0.998	0.998	0.449

Crystallization Conditions

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