2E2M

Crystal structure of archaeal peroxiredoxin, thioredoxin peroxidase from Aeropyrum pernix K1 (sulfinic acid form)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	CCD
Collection date	2005-12-13
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 1
Unit cell lengths	76.238, 103.130, 104.683
Unit cell angles	105.88, 105.12, 92.63

Refinement procedure

Resolution	39.370 - 2.600
R-factor	0.23374
Rwork	0.231
R-free	0.27961
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1x0r
RMSD bond length	0.006
RMSD bond angle	0.892
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.690
High resolution limit [Å]	2.600	2.600
Number of reflections	80972
Completeness [%]	94.5	77.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.8	293	0.1M sodium acetate pH4.8, 0.2M calcium chloride, 10%(v/v) isopropanol, VAPOR DIFFUSION, HANGING DROP, temperature 293K