7C87

Peroxiredoxin from Aeropyrum pernix K1 (ApPrx) C50S/F80C/C207S/C213S mutant (ApPrx*F80C)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9
Spacegroup name	P 1
Unit cell lengths	76.065, 103.134, 104.956
Unit cell angles	106.03, 104.75, 92.59

Refinement procedure

Resolution	49.227 - 2.200
Rwork	0.156
R-free	0.20720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6krk
RMSD bond length	0.009
RMSD bond angle	1.616
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.049	0.222
Number of reflections	146036	7276
<I/σ(I)>	9	3.4
Completeness [%]	97.7
Redundancy	2.3
CC(1/2)	0.997	0.927

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	The reservoir solution contained 0.10 M sodium citrate (pH5.5) 0.20 M lithium sulfate 15% (v/v) reagent alcohol.