39AS

Crystal structure of LUCI-tag, bound to adagrasib

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	2025-09-26
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.91989
Spacegroup name	C 1 2 1
Unit cell lengths	195.240, 42.662, 124.043
Unit cell angles	90.00, 109.89, 90.00

Refinement procedure

Resolution	29.590 - 2.940
R-factor	0.262
Rwork	0.260
R-free	0.29530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.939
Data reduction software	FAST_DP
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.980	2.620
High resolution limit [Å]	2.190	2.190
Rmerge	0.160
Rmeas	0.186
Number of reflections	20909	1045
<I/σ(I)>	4.5
Completeness [%]	86.2
Redundancy	3.8
CC(1/2)	0.994	0.640

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1 M HEPES pH 7.5 (adj. NaOH), 20% (w/v) PEG 8000