8YS3

Crystal structure of rat thioredoxin, F54L mutant

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	47.210, 33.350, 67.090
Unit cell angles	90.00, 107.74, 90.00

Refinement procedure

Resolution	44.965 - 1.752
Rwork	0.190
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kd0
RMSD bond length	0.008
RMSD bond angle	1.458
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	1.990
High resolution limit [Å]	1.752	6.000	1.860
Rmerge	0.041	0.017	0.369
Rmeas	0.047	0.020	0.426
Number of reflections	20302	550	3081
<I/σ(I)>	21.95
Completeness [%]	99.8
Redundancy	4.06
CC(1/2)	0.999	1.000	0.904

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	3.5	293	3 M NaCl and 0.1 M citric acid (pH 3.5)