9YZS

Isoreticular co-crystal 1 with asymmetrical expanded duplex (31mer) containing insert sequence TAATTAGGCCG and loaded with Even-skipped homeodomain

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	2025-06-18
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0
Spacegroup name	I 1 2 1
Unit cell lengths	74.193, 122.956, 135.180
Unit cell angles	90.00, 91.86, 90.00

Refinement procedure

Resolution	46.920 - 3.080
R-factor	0.2746
Rwork	0.273
R-free	0.29060
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.690
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]	46.920	3.290
High resolution limit [Å]	3.080	3.080
Rmerge	0.099	1.101
Rmeas	0.143	1.293
Rpim	0.076	0.673
Number of reflections	22226	4000
<I/σ(I)>	6.7	1.3
Completeness [%]	98.9	98.8
Redundancy	3.5	3.6
CC(1/2)	0.998	0.777

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	30mM magnesium acetate, 800mM lithium sulfate, 50mM MES pH 6.5. The crystal was crosslinked with 47.5mg/mL EDC overnight, and then looped into a solution of 50mM potassium chloride, 4mM calcium chloride, 10% glycerol, and 10mM Tris hydrochloride for 1 hour. The drop was then supplemented with 30 micromolar Even-skipped homeodomain.