9C03

UIC-1-A4S/B7M bound with xylenes

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-18
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.729317
Spacegroup name	P 1 21 1
Unit cell lengths	13.736, 13.418, 28.650
Unit cell angles	90.00, 101.55, 90.00

Refinement procedure

Resolution	14.040 - 0.930
R-factor	0.0708
Rwork	0.070
R-free	0.07920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.759
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]	14.040	0.963
High resolution limit [Å]	0.930	0.930
Number of reflections	6835	674
<I/σ(I)>	17.79
Completeness [%]	96.2
Redundancy	6.7
CC(1/2)	0.998	0.968

Crystallization Conditions

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