8YS1

Crystal structure of rat thioredoxin, Wild-type

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B2
Synchrotron site	SPring-8
Beamline	BL26B2
Temperature [K]	100
Detector technology	CCD
Collection date	2022-11-02
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.000000
Spacegroup name	P 1 21 1
Unit cell lengths	30.640, 74.300, 53.950
Unit cell angles	90.00, 101.68, 90.00

Refinement procedure

Resolution	43.057 - 2.112
Rwork	0.182
R-free	0.22990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4oo5
RMSD bond length	0.006
RMSD bond angle	1.369
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.240
High resolution limit [Å]	2.110	6.000	2.110
Rmerge	0.097	0.020	0.672
Rmeas	0.113	0.024	0.787
Number of reflections	13638	618	2204
<I/σ(I)>	14.07
Completeness [%]	99.5
Redundancy	3.75
CC(1/2)	0.997	1.000	0.755

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	3.5	293	15–16% PEG-3350, 9% glycerol, and 0.1 M citric acid (pH 3.5)