9YZN

Isoreticular co-crystal 1 with asymmetrical expanded duplex (31mer) containing insert sequence TGATGAGCAG 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	2025-04-13
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0
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 - 3.160
R-factor	0.2639
Rwork	0.262
R-free	0.28270
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.477
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]	47.230	3.250
High resolution limit [Å]	3.040	3.040
Rmerge	0.077	0.819
Rmeas	0.092	0.962
Rpim	0.049	0.501
Number of reflections	23358	4253
<I/σ(I)>	10.5	1.6
Completeness [%]	98.7	99.4
Redundancy	3.5	3.6
CC(1/2)	0.999	0.863

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	40mM Magnesium acetate, 1.4M Lithium sulfate, 50mM MES pH 6.5. The crystal was crosslinked with 33mg/mL EDC overnight, and then looped into a solution of 25mM 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.