7CQJ

Peroxiredoxin from Aeropyrum pernix K1 (ApPrx) C50S/K84A/C207S/C213S mutant (ApPrx*K84A)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	57.008, 210.575, 308.668
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.480 - 2.900
Rwork	0.179
R-free	0.25590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6krk
RMSD bond length	0.008
RMSD bond angle	1.656
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.480	2.960
High resolution limit [Å]	2.900	2.900
Rmerge	0.162	0.965
Number of reflections	83831	4559
<I/σ(I)>	8.9	2.2
Completeness [%]	99.9	100
Redundancy	8.3
CC(1/2)	0.993	0.763

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	The reservoir solution contained 0.10 M sodium acetate trihydrate (pH 4.6) 0.20 M calcium chloride dihydrate 20 %v/v 2-propanol.