9R1J

X-ray crystal structure of a de novo designed Nile red binder, sc-apCC-4-NR-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	2024-07-12
Detector	DECTRIS EIGER2 X CdTe 9M
Wavelength(s)	0.6199
Spacegroup name	P 1 21 1
Unit cell lengths	27.662, 38.161, 56.690
Unit cell angles	90.00, 101.08, 90.00

Refinement procedure

Resolution	31.470 - 1.702
R-factor	0.1885
Rwork	0.188
R-free	0.19940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.522
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]	31.470	1.763
High resolution limit [Å]	1.702	1.702
Number of reflections	12142	904
<I/σ(I)>	25.48	5.36
Completeness [%]	94.0	70.06
Redundancy	6	3.7
CC(1/2)	0.998	0.983

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	0.1 M MMT buffer pH 5.0, 25 % w/v PEG 1500