9R1O

X-ray crystal structure of a de novo designed 1,6-diphenylhexatriene and Nile red binder, sc-apCC-6-DPH-NR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-06-22
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	58.699, 59.583, 64.307
Unit cell angles	90.00, 96.29, 90.00

Refinement procedure

Resolution	45.660 - 3.230
R-factor	0.2548
Rwork	0.254
R-free	0.27900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.001
RMSD bond angle	0.312
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.660	3.346
High resolution limit [Å]	3.230	3.230
Number of reflections	7013	655
<I/σ(I)>	3.47	1.42
Completeness [%]	97.0	93.84
Redundancy	1.8	1.8
CC(1/2)	0.995	0.619

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	0.01 M zinc chloride, 0.1 M MES pH 6.0, 20 % w/v PEG 6000