3IA1

Crystal structure of thio-disulfide isomerase from Thermus thermophilus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	90
Detector technology	CCD
Collection date	2009-06-18
Detector	ADSC QUANTUM 315
Spacegroup name	P 32 2 1
Unit cell lengths	63.237, 63.237, 152.535
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 1.760
R-factor	0.16411
Rwork	0.163
R-free	0.20398
Structure solution method	SAD
RMSD bond length	0.012
RMSD bond angle	1.746
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	SHELXD
Refinement software	REFMAC (5.3.0034)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.820
High resolution limit [Å]	1.760	1.760
Rmerge		0.460
Number of reflections	35917
<I/σ(I)>	7	2.1
Completeness [%]	100.0	100
Redundancy	9.6	9.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		4.6		0.1M SODIUM ACETATE PH 4.6, 30% PEG4000, 200MM AMMONIUM ACETATE, 10% GLYCEROL, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K