8HH0

Peroxiredoxin from Thermococcus kodakaraensis (TkPrx) F42C/C46S/C205S/C211S mutant modified with 2-(bromoacetyl)naphthalene (Naph@TkPrx*F42C)

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	2020-12-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 41 21 2
Unit cell lengths	61.090, 61.090, 236.919
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.367 - 2.350
Rwork	0.205
R-free	0.25290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6iu0
RMSD bond length	0.007
RMSD bond angle	1.548
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.367	2.430
High resolution limit [Å]	2.350	2.350
Rmerge	0.166	0.603
Number of reflections	19657	1863
<I/σ(I)>	6.4
Completeness [%]	99.9
Redundancy	6
CC(1/2)	0.985	0.816

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M ammonium acetate 0.1 M sodium acetate (pH 4.6) 30% w/v polyethylene glycol 4,000