6S7U

Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-(Azepan-1-ylsulfonyl)-2-methoxyphenyl)-2-(1H-indol-3-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	175.258, 96.662, 124.259
Unit cell angles	90.00, 102.75, 90.00

Refinement procedure

Resolution	121.200 - 1.480
R-factor	0.175
Rwork	0.174
R-free	0.19780
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]	121.200	121.200	1.560
High resolution limit [Å]	1.480	4.670	1.480
Rmerge	0.141	0.054	1.856
Rmeas	0.151	0.058	1.993
Rpim	0.055	0.021	0.719
Total number of observations	2395184	77139	366843
Number of reflections	324139	10907	49029
<I/σ(I)>	8.4	28.9	1.1
Completeness [%]	96.2	99.8	99.8
Redundancy	7.4	7.1	7.5
CC(1/2)	0.998	0.998	0.442

Crystallization Conditions

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