8COQ

Mycobacterium tuberculosis dihydrofolate reductase in complex with 5-(cyclopropylethynyl)-6-(2-methoxyphenyl)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	2021-03-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	61.474, 72.810, 71.844
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.140 - 1.700
R-factor	0.2116
Rwork	0.210
R-free	0.23400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.553
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]	51.140	1.761
High resolution limit [Å]	1.700	1.700
Rmerge	0.092	1.480
Rpim	0.027	0.423
Number of reflections	47165	3538
<I/σ(I)>	15.13
Completeness [%]	99.9
Redundancy	13
CC(1/2)	0.998	0.818

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