9RO2

Crystal structure of Cryptosporidium parvum Thioredoxin Reductase in complex with the Au(III) dithiocarbamato complex AuL12

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	74.210, 73.295, 190.134
Unit cell angles	90.00, 90.50, 90.00

Refinement procedure

Resolution	39.910 - 2.150
R-factor	0.19931
Rwork	0.197
R-free	0.23592
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.417
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.920	2.227
High resolution limit [Å]	2.150	2.150
Number of reflections	110560	10945
<I/σ(I)>	12.19
Completeness [%]	99.3
Redundancy	6.6
CC(1/2)	0.997	0.799

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294.15	0.1 M Tris/HCl, 0.1 M KSCN, PEG 2000 MME