8CQ9

Mycobacterium tuberculosis dihydrofolate reductase in complex with 5-(cyclopropylethynyl)-6-(4-(trifluoromethyl)phenyl)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	2018-03-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	61.658, 71.068, 72.430
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.220 - 1.750
R-factor	0.2001
Rwork	0.199
R-free	0.22760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.352
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.950	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.140	1.092
Rmeas	0.147	1.162
Rpim	0.042	0.387
Total number of observations	394870	14871
Number of reflections	32762	1718
<I/σ(I)>	12.8	2.2
Completeness [%]	99.8
Redundancy	12.1	8.7
CC(1/2)	0.997	0.734

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