9C05

UIC-1 soaked in equimolar benzene, toluene, isopropylbenzene, and ortho-xylene

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	13.853, 13.330, 28.670
Unit cell angles	90.00, 90.73, 90.00

Refinement procedure

Resolution	12.090 - 0.970
R-factor	0.0991
Rwork	0.097
R-free	0.11120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.983
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	12.090	1.005
High resolution limit [Å]	0.970	0.970
Number of reflections	6310	627
<I/σ(I)>	21.33
Completeness [%]	98.3
Redundancy	6.5
CC(1/2)	0.999	0.968

Crystallization Conditions

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