9BZT

UIC-1 bound to benzene

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-25
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.688839
Spacegroup name	P 1 21 1
Unit cell lengths	14.128, 13.313, 27.459
Unit cell angles	90.00, 98.83, 90.00

Refinement procedure

Resolution	13.270 - 0.820
R-factor	0.1613
Rwork	0.160
R-free	0.17310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	2.052
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]	13.270	0.849
High resolution limit [Å]	0.820	0.820
Number of reflections	9542	5914
<I/σ(I)>	9.54
Completeness [%]	94.0
Redundancy	5.7
CC(1/2)	0.880	0.893

Crystallization Conditions

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