36OW

Isoreticular co-crystal 1 with symmetrical expanded duplex (31mer) containing insert sequence CGCGGGATAA with phosphorothioate modifications

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 2 2 2
Unit cell lengths	73.215, 128.630, 131.758
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.020 - 3.280
R-factor	0.2735
Rwork	0.270
R-free	0.30480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.740
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]	46.020	3.280
High resolution limit [Å]	3.140	3.140
Number of reflections	11160	1370
<I/σ(I)>	3.8
Completeness [%]	99.5
Redundancy	6.7
CC(1/2)	0.960	0.672

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	20 mM Magnesium acetate, 1.8 M Lithium sulfate, 50 mM MES pH 6.5