9YZP

Isoreticular co-crystal 1 with asymmetrical expanded duplex (31mer) containing insert sequence TGATGAGCAG 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	2025-05-07
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0
Spacegroup name	I 1 2 1
Unit cell lengths	73.917, 126.606, 137.886
Unit cell angles	90.00, 90.92, 90.00

Refinement procedure

Resolution	47.160 - 3.670
R-factor	0.2745
Rwork	0.272
R-free	0.29490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.130
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASES
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.160	4.020
High resolution limit [Å]	3.670	3.670
Rmerge	0.202	1.619
Rmeas	0.243	1.923
Rpim	0.132	1.026
Number of reflections	13732	3297
<I/σ(I)>	2.8	0.7
Completeness [%]	98.4	99.3
Redundancy	3.3	3.4
CC(1/2)	0.997	0.368

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	40mM Magnesium acetate, 1.5M Lithium sulfate, 50mM MES pH 6.5. The crystal was crosslinked with 45mg/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 40 micromolar Ultrabithorax homeodomain.