9Z1D

Isoreticular co-crystal 1 with asymmetrical expanded duplex (31mer) containing insert sequence GCTTGATGAG, crystal soaked in alternate solvent prior to diffraction

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	2024-06-20
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0
Spacegroup name	I 1 2 1
Unit cell lengths	72.375, 124.537, 136.541
Unit cell angles	90.00, 90.17, 90.00

Refinement procedure

Resolution	39.720 - 3.060
R-factor	0.2955
Rwork	0.293
R-free	0.31840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.574
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]	46.190	3.270
High resolution limit [Å]	3.060	3.060
Rmerge	0.129	1.300
Rmeas	0.153	1.523
Rpim	0.081	0.789
Number of reflections	22756	4075
<I/σ(I)>	9.1	0.9
Completeness [%]	99.4	98.9
Redundancy	3.6	3.6
CC(1/2)	0.724	0.869

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	25mM Magnesium acetate, 800mM Lithium sulfate, 50mM MES pH 6.5. The crystal was crosslinked with 50mg/mL EDC overnight, and then looped into a solution of 10mM HEPES pH 6.5, 50mM sodium chloride, 2.5 mM magnesium chloride, 800mM lithium sulfate, 15mM magnesium acetate, 25mM MES pH 6.5, and 80 micromolar Ultrabithorax homeodomain.