36WP

Isoreticular co-crystal 1 with symmetrical expanded duplex (31mer) containing insert sequence GGCCCGGAGGA and dU modification

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-10-02
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1
Spacegroup name	I 1 2 1
Unit cell lengths	76.032, 124.855, 139.093
Unit cell angles	90.00, 91.85, 90.00

Refinement procedure

Resolution	46.800 - 3.350
Rwork	0.267
R-free	0.28080
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_5330)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.800	3.440
High resolution limit [Å]	3.350	3.350
Rmerge	0.136
Rmeas	0.200
Rpim	0.107
Number of reflections	19669	4007
<I/σ(I)>	3.5
Completeness [%]	99.2
Redundancy	3.4
CC(1/2)	0.999	0.591

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