9Z1A

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-12
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.0
Spacegroup name	I 1 2 1
Unit cell lengths	74.745, 124.530, 137.761
Unit cell angles	90.00, 90.31, 90.00

Refinement procedure

Resolution	46.810 - 3.102
R-factor	0.3098
Rwork	0.307
R-free	0.33510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.485
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]	46.810	3.140
High resolution limit [Å]	3.102	3.102
Rmerge	0.191	0.904
Rmeas	0.224	1.060
Rpim	0.127	0.603
Number of reflections	21447	553
<I/σ(I)>	3.2	0.9
Completeness [%]	100.0	80.7
Redundancy	3.2	3.2
CC(1/2)	0.999	0.739

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	80 mM Magnesium Acetate, 1.2 M Lithium Sulfate, 50 mM MES pH 6.5