2O87

S. aureus thioredoxin P31S mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X13
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X13
Temperature [K]	293
Detector technology	CCD
Detector	MAR CCD 165 mm
Wavelength(s)	0.8128
Spacegroup name	P 21 21 21
Unit cell lengths	41.224, 49.552, 54.832
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 2.400
Rwork	0.193
R-free	0.25900
Structure solution method	isomorphous substitution
Starting model (for MR)	2o7k
RMSD bond length	0.007
RMSD bond angle	1.324
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	2.500
High resolution limit [Å]	2.400	2.400
Rmerge	0.071	0.311
Number of reflections	4669
<I/σ(I)>	13.2	4.3
Completeness [%]	99.7
Redundancy	3.86	3.89

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