6PFG

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-carbamoylbenzoic 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	213.635, 116.595, 221.411
Unit cell angles	90.00, 95.21, 90.00

Refinement procedure

Resolution	48.641 - 2.706
R-factor	0.2023
Rwork	0.201
R-free	0.23100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4q0e
RMSD bond length	0.002
RMSD bond angle	0.533
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	2.870
High resolution limit [Å]	2.706	2.708
Number of reflections	146236	23028
<I/σ(I)>	14.06	2.45
Completeness [%]	99.0	97.2
Redundancy	3.7	3.6
CC(1/2)	0.997	0.888

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	295.15	Well solution 16 % PEG 6000, 0.2 M ammonium sulfate, 0.06 M lithium sulfate, 0.1 M Tris Drop ratio 2:1 enzyme mix/well solution