8COW

Mycobacterium tuberculosis dihydrofolate reductase in complex with 5-(cyclopropylethynyl)-6-(2-fluorophenyl)pyrimidine-2,4-diamine

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	61.104, 72.507, 71.794
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.020 - 1.600
R-factor	0.218
Rwork	0.216
R-free	0.25550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.486
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]	51.020	1.657
High resolution limit [Å]	1.600	1.600
Rmerge	0.110	1.228
Rmeas	0.115
Rpim	0.033	0.351
Number of reflections	42774	4206
<I/σ(I)>	8.57	8.57
Completeness [%]	98.3
Redundancy	12.6
CC(1/2)	0.999	0.790

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