7YTV

Crystal structure of Aspergillus fumigatus Thioredoxin reductase in complex with auranofin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-01-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97918
Spacegroup name	P 32 2 1
Unit cell lengths	152.814, 152.814, 135.178
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	59.432 - 3.866
R-factor	0.2302
Rwork	0.230
R-free	0.24500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6bpy
Data reduction software	HKL-2000
Data scaling software	Aimless (0.7.4)
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	132.340	132.340	4.080
High resolution limit [Å]	3.866	12.230	3.870
Rmerge	0.263	0.090	1.607
Rmeas	0.270	0.095	1.649
Rpim	0.062	0.028	0.366
Total number of observations		7546	50543
Number of reflections	17428	577	2519
<I/σ(I)>	10.8	28	2.4
Completeness [%]	99.8	95.1	100
Redundancy	19.2	13.1	20.1
CC(1/2)	0.996	0.988	0.751

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.2 M sodium phosphate monobasic monohydrate, 20% (w/v) PEG 3350