9YZR

Isoreticular co-crystal 1 with asymmetrical expanded duplex (31mer) containing insert sequence TAATTAGGCCG and loaded with ultrabithorax 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	2025-05-30
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	45.290 - 3.390
R-factor	0.2684
Rwork	0.265
R-free	0.29760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.533
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]	47.110	3.340
High resolution limit [Å]	3.120	3.120
Rmerge	0.134	1.332
Rmeas	0.159	1.566
Rpim	0.085	0.816
Number of reflections	21916	3999
<I/σ(I)>	6.5	1.1
Completeness [%]	98.8	99.3
Redundancy	3.5	3.6
CC(1/2)	0.998	0.658

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	30mM magnesium acetate, 900mM Lithium sulfate, 50mM MES pH 6.5. The crystal was crosslinked with 48mg/mL EDC overnight, and then looped into a solution of 35mM potassium chloride, 4mM calcium chloride, 10% glycerol, and 10mM Tris hydrochloride for 1 hour. The drop was then supplemented with 80 micromolar Ultrabithorax homeodomain.