9JM1

Crystal structure of de novo designed light-responsive oligomer C2-5 (LRO-C2-5)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	Cu FINE FOCUS
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-03-25
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54
Spacegroup name	P 31 2 1
Unit cell lengths	75.748, 75.748, 130.030
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.280 - 2.400
R-factor	0.3009
Rwork	0.299
R-free	0.33360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.335
Data reduction software	CrysalisPro
Data scaling software	CrysalisPro
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.300	2.486
High resolution limit [Å]	2.400	2.400
Rmerge	0.116	1.035
Rpim	0.040
Number of reflections	17453	1297
<I/σ(I)>	16.24
Completeness [%]	89.0
Redundancy	9.1
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	0.2 M Lithium sulfate monohydrate, 30% w/v Polyethylene glycol 4,000, 0.1 M TRIS hydrochloride pH 8.5