9OLQ

Designed allosteric facilitated dissociation switch AS1_K46L_E50W_K172W_E173Y in complex state THE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-04-05
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.97931
Spacegroup name	C 1 2 1
Unit cell lengths	285.580, 96.403, 74.693
Unit cell angles	90.00, 90.39, 90.00

Refinement procedure

Resolution	41.160 - 3.480
R-factor	0.2504
Rwork	0.247
R-free	0.28710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.391
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.160	3.670
High resolution limit [Å]	3.480	3.480
Rmerge	0.316	2.305
Rpim	0.191	0.959
Number of reflections	26041	3779
<I/σ(I)>	4.9	1.2
Completeness [%]	99.6	99.4
Redundancy	6.9	7.1
CC(1/2)	0.979	0.342

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	293	1.0 M Lithium chloride, 0.1 M Citrate pH 4.0, 20 % w/v PEG 6000