9RTE

Crystal structure of Cryptosporidium parvum Thioredoxin Reductase in complex with the dicarbene Au(I) complex Au(NHC)2PF6

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	2025-05-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	72.970, 74.291, 191.091
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.390 - 2.200
R-factor	0.2097
Rwork	0.208
R-free	0.25177
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.556
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]	29.400	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.125	0.909
Rmeas	0.130	0.949
Rpim	0.036	0.270
Total number of observations		56407
Number of reflections	53645	4590
<I/σ(I)>	16.3	3.6
Completeness [%]	100.0
Redundancy	12.6	12.3
CC(1/2)	0.998	0.955

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	294.15	0.1 M Tris/HCl, 0.1 M KSCN, PEG 2000 MME