6PFF

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)-4-cyanobenzoic 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	2016-08-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979180
Spacegroup name	C 1 2 1
Unit cell lengths	213.424, 116.794, 221.760
Unit cell angles	90.00, 95.69, 90.00

Refinement procedure

Resolution	48.817 - 2.982
R-factor	0.21
Rwork	0.208
R-free	0.23930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4q0e
RMSD bond length	0.002
RMSD bond angle	0.534
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	3.160
High resolution limit [Å]	2.980	2.980
Number of reflections	108730	15852
<I/σ(I)>	9.62	1.9
Completeness [%]	98.2	89.3
Redundancy	3.7	3.6
CC(1/2)	0.993	0.829

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	295.15	Well solution 18 % PEG 6000, 0.2 M ammonium sulfate, 0.06 M lithium sulfate, 0.1 M Tris Drop ratio 2:1 enzyme mix/well solution