9Z55

Isoreticular co-crystal 1 with asymmetrical expanded duplex (31mer) containing insert sequence CATGAGTCAT

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-11-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	146.484, 129.876, 73.317
Unit cell angles	90.00, 118.58, 90.00

Refinement procedure

Resolution	64.940 - 3.940
R-factor	0.2988
Rwork	0.297
R-free	0.31610
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.815
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	91.400	4.410
High resolution limit [Å]	3.940	3.940
Rmerge	0.095	0.804
Rmeas	0.103	0.867
Rpim	0.039	0.322
Number of reflections	10668	3014
<I/σ(I)>	8.8	2.1
Completeness [%]	99.5	99.9
Redundancy	7	7.1
CC(1/2)	0.998	0.926

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	40mM magnesium acetate, 1.8M lithium sulfate, 50mM MES pH 6.5