9YZT

Isoreticular co-crystal 1 with asymmetrical expanded duplex (31mer) containing insert sequence TAATTAGGCCG and loaded with Antennapedia 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	2024-06-18
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0
Spacegroup name	I 1 2 1
Unit cell lengths	72.747, 126.040, 134.954
Unit cell angles	90.00, 90.24, 90.00

Refinement procedure

Resolution	46.130 - 3.300
R-factor	0.2837
Rwork	0.283
R-free	0.29210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.508
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]	46.130	3.290
High resolution limit [Å]	3.080	3.080
Rmerge	0.186	1.488
Rmeas	0.220	1.754
Rpim	0.115	0.919
Number of reflections	22292	4017
<I/σ(I)>	6.1	1.6
Completeness [%]	98.8	98.5
Redundancy	3.5	3.6
CC(1/2)	0.864	0.730

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	30mM Magnesium acetate, 1.1M 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 23 micromolar Even-skipped homeodomain.