9T0H

NCS-1 bound to a FDA-approved drug

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-09-21
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.979
Spacegroup name	C 2 2 21
Unit cell lengths	45.327, 103.021, 76.294
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.150 - 1.910
R-factor	0.2127
Rwork	0.210
R-free	0.25450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.679
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.511	1.967
High resolution limit [Å]	1.748	1.748
Number of reflections	12143	607
<I/σ(I)>	10.1
Completeness [%]	87.6
Redundancy	12.8
CC(1/2)	0.992	0.587

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	0.1M HEPES pH 7.5, 25% PEG 2000 MME