4RUV

Crystal structure of thioredoxin 2 from Staphylococcus aureus NCTC8325

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-09-15
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 41
Unit cell lengths	31.376, 31.376, 94.804
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.920 - 1.930
R-factor	0.17297
Rwork	0.170
R-free	0.23936
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fa4
RMSD bond length	0.018
RMSD bond angle	1.937
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER (2.5.0)
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	18.920	18.961	2.030
High resolution limit [Å]	1.926	6.090	1.930
Rmerge		0.052	0.286
Number of reflections	6850
<I/σ(I)>	6.2	10.1	2.5
Completeness [%]	98.2	96.7	89.1
Redundancy	3.5	3.5	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	0.1 M Na-HEPES pH 7.5, 1.4 M sodium citrate tribasic dihydrate , VAPOR DIFFUSION, SITTING DROP, temperature 298K