9JM6

Crystal structure of de novo designed light-responsive oligomer C5-1 (LRO-C5-1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	Cu FINE FOCUS
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-14
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.5
Spacegroup name	P 21 21 21
Unit cell lengths	33.166, 102.118, 89.676
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.810 - 3.000
R-factor	0.285
Rwork	0.279
R-free	0.34350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.527
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]	29.100	2.279
High resolution limit [Å]	2.200	2.200
Rmerge	0.221	0.453
Rpim	0.076	0.142
Number of reflections	6507	1396
<I/σ(I)>	10.61
Completeness [%]	93.6
Redundancy	10.3
CC(1/2)	0.973	0.925

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	20% v/v Jeffamine ED-2001, 0.1 M Imidazole pH 7.0