9C04

UIC-1 soaked in equimolar toluene, para-xylene, and ethylbenzene

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-11
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.688801
Spacegroup name	P 1 21 1
Unit cell lengths	13.905, 13.424, 28.803
Unit cell angles	90.00, 101.51, 90.00

Refinement procedure

Resolution	13.630 - 0.940
R-factor	0.0899
Rwork	0.088
R-free	0.10860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	2.192
Data reduction software	X-GEN
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	13.630	0.974
High resolution limit [Å]	0.940	0.940
Rmerge		0.083
Number of reflections	6805	676
<I/σ(I)>	48.63
Completeness [%]	97.1
Redundancy	6.5
CC(1/2)	0.999	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	SLOW COOLING		298	acetonitrile and water