9JM3

Crystal structure of de novo designed light-responsive oligomer C2-35 (LRO-C2-35) at basic pH (pH 8.5)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	Cu FINE FOCUS
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-03-16
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.5
Spacegroup name	P 1 21 1
Unit cell lengths	41.124, 60.943, 51.439
Unit cell angles	90.00, 111.24, 90.00

Refinement procedure

Resolution	24.750 - 2.150
R-factor	0.2606
Rwork	0.256
R-free	0.30230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.717
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]	25.000	2.227
High resolution limit [Å]	2.150	2.150
Rmerge	0.070	0.298
Rpim	0.040	0.168
Number of reflections	12910	1239
<I/σ(I)>	11.58
Completeness [%]	97.5
Redundancy	3.9
CC(1/2)	0.999	0.801

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	200 mM Lithium sulfate, 40% (v/v) PEG 400, 100 mM TRIS hydrochloride pH 8.5