9C02

UIC-1 B7M soaked with equimolar ortho-, meta-, and para-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	2023-09-26
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.688801
Spacegroup name	P 1 21 1
Unit cell lengths	13.789, 13.388, 27.130
Unit cell angles	90.00, 97.66, 90.00

Refinement procedure

Resolution	12.900 - 0.970
R-factor	0.0986
Rwork	0.081
R-free	0.10000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.857
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]	12.900	1.005
High resolution limit [Å]	0.970	0.970
Number of reflections	5048	442
<I/σ(I)>	28.55
Completeness [%]	84.1
Redundancy	6.3
CC(1/2)	0.999	0.999

Crystallization Conditions

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