6S7Z

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-17
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	175.465, 97.132, 124.780
Unit cell angles	90.00, 102.74, 90.00

Refinement procedure

Resolution	52.200 - 1.850
R-factor	0.197
Rwork	0.195
R-free	0.22910
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]	52.200	52.140	1.950
High resolution limit [Å]	1.850	5.850	1.850
Rmerge	0.185	0.069	1.187
Rmeas	0.206	0.077	1.349
Rpim	0.088	0.033	0.622
Total number of observations		30422	105262
Number of reflections	173226	5656	24459
<I/σ(I)>	6.8	18.8	1.2
Completeness [%]	99.4	99.7	96.3
Redundancy	5.3	5.4	4.3
CC(1/2)	0.991	0.995	0.477

Crystallization Conditions

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