8CQ8

Mycobacterium tuberculosis dihydrofolate reductase in complex with methyl 4-(2,6-diamino-5-(cyclopropylethynyl)pyrimidin-4-yl)benzoate

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	2018-03-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	60.900, 71.453, 72.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.570 - 1.800
R-factor	0.2195
Rwork	0.209
R-free	0.24020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.667
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]	46.570	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.080	1.004
Rmeas	0.083	1.047
Rpim	0.024	0.294
Total number of observations	370504	21825
Number of reflections	29939	1737
<I/σ(I)>	18.8	2.6
Completeness [%]	100.0
Redundancy	12.4	12.6
CC(1/2)	0.999	0.843

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