39AT

Crystal structure of LUCI-tag, ligand-free

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	P 1 21 1
Unit cell lengths	37.142, 117.594, 40.550
Unit cell angles	90.00, 112.59, 90.00

Refinement procedure

Resolution	29.620 - 2.080
R-factor	0.1917
Rwork	0.188
R-free	0.22680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	0.985
Data reduction software	FAST_DP
Data scaling software	FAST_DP
Phasing software	PHENIX
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.620	2.130
High resolution limit [Å]	2.080	2.080
Rmerge	0.089	0.608
Number of reflections	19196	5559
<I/σ(I)>	8.9
Completeness [%]	99.3	96.31
Redundancy	4.4
CC(1/2)	0.996	0.661

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1 M CHES pH 9.5 (adj. NaOH), 30% (w/v) PEG 3000