6OJS

Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP, MTX and 2-amino-4-oxo-4,7-dihydro-pyrrolo[2,3-d]pyrimidine-methyl-phenyl-D-glutamic 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)	0.97915
Spacegroup name	C 1 2 1
Unit cell lengths	212.622, 116.188, 220.884
Unit cell angles	90.00, 95.48, 90.00

Refinement procedure

Resolution	50.121 - 3.214
R-factor	0.2186
Rwork	0.218
R-free	0.23170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4q0d
RMSD bond length	0.003
RMSD bond angle	0.502
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.000	3.410
High resolution limit [Å]	3.210	3.210
Number of reflections	85851	12774
<I/σ(I)>	4.98	1.06
Completeness [%]	98.2	91.1
Redundancy	6.9	6.7
CC(1/2)	0.983	0.616

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	295.15	Well solution 22% PEG 6000, 0.2 M ammonium sulfate, 0.06 M lithium sulfate, 0.1 M Tris Drop ratio 2:1 Enzyme mix/well solution