6PF8

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-chlorobenzoic 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	2016-02-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979180
Spacegroup name	C 1 2 1
Unit cell lengths	214.777, 117.537, 222.817
Unit cell angles	90.00, 95.65, 90.00

Refinement procedure

Resolution	47.875 - 2.533
R-factor	0.2027
Rwork	0.202
R-free	0.22600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4q0e
RMSD bond length	0.002
RMSD bond angle	0.531
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	2.690
High resolution limit [Å]	2.530	2.530
Number of reflections	180633	27377
<I/σ(I)>	7.49	1.75
Completeness [%]	98.5	92.9
Redundancy	3.6	3.5
CC(1/2)	0.989	0.793

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	295.15	Well solution 20 % PEG 6000, 0.2 M ammonium sulfate, 0.06 M lithium sulfate, 0.1 M Tris Drop ratio 2:1 enzyme mix/well solution