9PHY

AshA from Amycolatopsis keratiniphila, an actinothioneine-biosynthetic sulfoxide synthase in complex with histidine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-02-14
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.920167
Spacegroup name	P 21 21 21
Unit cell lengths	50.573, 65.071, 156.578
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.930 - 1.110
R-factor	0.1751
Rwork	0.175
R-free	0.17950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.922
Data reduction software	XDS (XDS-Apple_M1)
Data scaling software	XDS (XDS-Apple_M1)
Phasing software	PHASER (1.21.2-5419)
Refinement software	PHENIX (1.21.2-5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.480	1.140
High resolution limit [Å]	1.110	1.110
Rmerge	0.055	0.579
Rmeas	0.057	0.664
Rpim	0.016	0.315
Number of reflections	199485	11600
<I/σ(I)>	20.6	2.16
Completeness [%]	98.2	80.8
Redundancy	11.4	4.2
CC(1/2)	1.000	0.706

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	0.1 M Tris pH 7, 0.2 M lithium sulfate monohydrate, 2 M ammonium sulfate, 3% ethylene glycol