9R1K

X-ray crystal structure of a de novo designed Arcyriaflavin A binder, sc-apCC-4-A7F-1

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	2025-03-28
Detector	DECTRIS EIGER2 X CdTe 9M
Wavelength(s)	0.6199
Spacegroup name	P 1 21 1
Unit cell lengths	27.555, 37.860, 57.023
Unit cell angles	90.00, 101.82, 90.00

Refinement procedure

Resolution	27.910 - 2.200
R-factor	0.219
Rwork	0.217
R-free	0.25350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.621
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]	27.910	2.279
High resolution limit [Å]	2.200	2.200
Number of reflections	5977	598
<I/σ(I)>	9.41	2.25
Completeness [%]	99.8	99.83
Redundancy	6.8	6.9
CC(1/2)	0.998	0.932

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	0.2 M sodium chloride, 0.1 M HEPES pH 7.0, 20 % w/v PEG 6000