4GCM

Crystal structure of a thioredoxine reductase (trxB) from Staphylococcus aureus subsp. aureus Mu50 at 1.80 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-03
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 21 21 21
Unit cell lengths	58.673, 90.655, 145.955
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.591 - 1.800
R-factor	0.1578
Rwork	0.157
R-free	0.17430
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.030
Data reduction software	XDS
Data scaling software	XSCALE (March 15, 2012)
Phasing software	SHELX
Refinement software	BUSTER-TNT (2.10.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.591	29.591	1.860
High resolution limit [Å]	1.800	3.870	1.800
Rmerge	0.062	0.029	0.772
Number of reflections	72528	13304	12888
<I/σ(I)>	9.75	27.5	1.4
Completeness [%]	98.2	94.6	98.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	10.00% Glycerol, 1.26M tri-Sodium Citrate, 0.1M HEPES pH 7.5, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K