6PF6

Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)terephthalic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979180
Spacegroup name	P 41 21 2
Unit cell lengths	152.215, 152.215, 107.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.135 - 2.502
R-factor	0.2266
Rwork	0.225
R-free	0.26440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hzw
RMSD bond length	0.002
RMSD bond angle	0.502
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.15.2_3472: 000))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.650
High resolution limit [Å]	2.500	2.500
Number of reflections	43817	6866
<I/σ(I)>	17.6	1.07
Completeness [%]	99.8	98.8
Redundancy	26.5	26.2
CC(1/2)	0.999	0.580

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	295.15	Well solution 40 % PEG 400, 0.1 M Imidazole Drop ratio 1:1 enzyme mix/well solution