2O89

S. aureus thioredoxin P31T/C32S mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	293
Detector technology	CCD
Detector	ADSC QUANTUM 4
Wavelength(s)	0.934
Spacegroup name	P 21 21 21
Unit cell lengths	41.328, 49.228, 54.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 2.550
Rwork	0.202
R-free	0.25500
Structure solution method	isomorphous substitution
Starting model (for MR)	2o7k
RMSD bond length	0.007
RMSD bond angle	1.344
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	2.650
High resolution limit [Å]	2.550	2.550
Rmerge	0.094	0.454
Number of reflections	3913
<I/σ(I)>	9.9	3.5
Completeness [%]	99.4	99.2
Redundancy	3.73	3.66

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	0.1M TRIS, 30% PEG4000, 0.2M MgCl2, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K