9RO3

Crystal structure of Cryptosporidium parvum Thioredoxin Reductase in complex with the auranofin analogue AuP(OCH3)3Cl

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	74.296, 73.251, 189.519
Unit cell angles	90.00, 90.59, 90.00

Refinement procedure

Resolution	45.500 - 2.200
R-factor	0.206
Rwork	0.204
R-free	0.24140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.520
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]	45.560	2.279
High resolution limit [Å]	2.200	2.200
Number of reflections	102375	10135
<I/σ(I)>	8.84
Completeness [%]	98.7
Redundancy	6.7
CC(1/2)	0.999	0.537

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