8CQA

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

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	61.349, 72.058, 72.248
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.760 - 2.000
R-factor	0.2324
Rwork	0.207
R-free	0.27560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.478
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.760	2.110
High resolution limit [Å]	2.000	2.000
Rmeas	0.091	1.234
Rpim	0.025	0.342
Total number of observations	283162	40858
Number of reflections	22315	3215
<I/σ(I)>	14.9	2.2
Completeness [%]	100.0
Redundancy	12.7	12.7
CC(1/2)	0.999	0.834

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