9R1M

X-ray crystal structure of a de novo designed lumiflavin binder, sc-apCC-4-LMF-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	2024-12-14
Detector	DECTRIS EIGER2 X CdTe 9M
Wavelength(s)	0.9999
Spacegroup name	P 1 21 1
Unit cell lengths	28.047, 38.260, 55.455
Unit cell angles	90.00, 100.17, 90.00

Refinement procedure

Resolution	31.330 - 2.400
R-factor	0.2292
Rwork	0.229
R-free	0.23390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.538
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]	31.330	2.486
High resolution limit [Å]	2.400	2.400
Number of reflections	4572	431
<I/σ(I)>	3.9	1.45
Completeness [%]	98.6
Redundancy	1.9
CC(1/2)	0.984	0.612

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	0.2 M Potassium nitrate, 20% w/v Polyethylene glycol 3,350