6S7W

Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator N-(5-(Azepan-1-ylsulfonyl)-2-methoxyphenyl)-2-(quinolin-4-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	175.682, 96.963, 124.736
Unit cell angles	90.00, 102.71, 90.00

Refinement procedure

Resolution	84.530 - 1.440
R-factor	0.2245
Rwork	0.224
R-free	0.24340
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]	84.530	84.390	1.510
High resolution limit [Å]	1.440	4.540	1.440
Rmerge	0.131	0.067	2.001
Rmeas	0.146	0.074	2.248
Rpim	0.064	0.031	1.004
Total number of observations		61844	276801
Number of reflections	352727	11973	53254
<I/σ(I)>	6.8	20.4	0.9
Completeness [%]	95.1	99.8	98.6
Redundancy	5.2	5.2	5.2
CC(1/2)	0.995	0.995	0.806

Crystallization Conditions

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