36OT

Isoreticular co-crystal 1 with asymmetrical expanded duplex (31mer) containing insert sequence GACGGCCCG with unpaired poly-C tail

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-06-30
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1
Spacegroup name	I 1 2 1
Unit cell lengths	73.240, 117.288, 144.284
Unit cell angles	90.00, 93.89, 90.00

Refinement procedure

Resolution	45.700 - 3.400
R-factor	0.2571
Rwork	0.254
R-free	0.28600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.694
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (2.0_5936)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.700	3.500
High resolution limit [Å]	3.400	3.400
Number of reflections	16527	1413
<I/σ(I)>	5.5
Completeness [%]	98.1
Redundancy	3.5
CC(1/2)	0.994	0.267

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	1.2M lithium sulfate, 30mM Magnesium acetate, 50mM MES