9R1N

X-ray crystal structure of a de novo designed 1,6-diphenylhexatriene binder, sc-apCC-4-DPH-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-18
Detector	DECTRIS EIGER2 X CdTe 9M
Wavelength(s)	0.6199
Spacegroup name	P 65 2 2
Unit cell lengths	68.100, 68.100, 120.793
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.200 - 2.400
R-factor	0.2374
Rwork	0.237
R-free	0.24280
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.457
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.200	2.486
High resolution limit [Å]	2.400	2.400
Number of reflections	6975	674
<I/σ(I)>	18.12	1.89
Completeness [%]	99.9
Redundancy	91.3
CC(1/2)	1.000	0.895

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	0.17 M Ammonium sulfate, 25.5% w/v Polyethylene glycol 4,000, 15% v/v Glycerol