5J9C

Crystal structure of peroxiredoxin Asp f3 C31S/C61S variant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-08-08
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	51.860, 68.100, 90.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.558 - 1.956
R-factor	0.1545
Rwork	0.153
R-free	0.18950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5j9b
RMSD bond length	0.008
RMSD bond angle	1.082
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.560	2.010
High resolution limit [Å]	1.956	1.960
Number of reflections	23741
<I/σ(I)>	21.7	4.4
Completeness [%]	99.2	90.8
Redundancy	4.2	2.9
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M Tris pH 7.2, 22% PEG 3350, 0.3 M MgCl2