7BR0

Crystal structure of AclR, a thioredoxin oxidoreductase fold protein carrying the CXXH catalytic motif

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 41 21 2
Unit cell lengths	57.959, 57.959, 199.865
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.586 - 2.003
R-factor	0.1719
Rwork	0.170
R-free	0.21620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ntc
RMSD bond length	0.004
RMSD bond angle	0.805
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.590	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.101	0.661
Rmeas	0.106
Number of reflections	23864	2298
<I/σ(I)>	20.61
Completeness [%]	99.8
Redundancy	12.8
CC(1/2)	0.999	0.936

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG 6000, MES, Lithium chloride