8COX

Mycobacterium tuberculosis dihydrofolate reductase in complex with N-(2-(2,6-diamino-5-(cyclopropylethynyl)pyrimidin-4-yl)phenyl)methanesulfonamide

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	2021-03-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	61.481, 72.265, 72.843
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.980 - 2.100
R-factor	0.2442
Rwork	0.238
R-free	0.30060
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.213
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.980	2.175
High resolution limit [Å]	2.100	2.100
Rmerge	0.071	0.522
Rmeas	0.075	0.546
Rpim	0.022	0.160
Number of reflections	19359	1910
<I/σ(I)>	15.93
Completeness [%]	98.3
Redundancy	11.6
CC(1/2)	0.999	0.924

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	1.6M ammonium sulphate, 100 mM MES, 10 mM CoCl2