8R3C

Cocrystal form II of the Pent - sulfonato-calix[8]arene complex

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	2022-03-30
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98013
Spacegroup name	P 1 21 1
Unit cell lengths	58.975, 52.055, 69.284
Unit cell angles	90.00, 104.37, 90.00

Refinement procedure

Resolution	57.130 - 1.580
R-factor	0.1818
Rwork	0.180
R-free	0.22240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.988
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.130	1.610
High resolution limit [Å]	1.580	1.580
Rmerge	0.053	0.614
Rmeas	0.057	0.664
Rpim	0.022	0.250
Number of reflections	55808	2779
<I/σ(I)>	14	2.2
Completeness [%]	99.8	100
Redundancy	6.7	7
CC(1/2)	0.998	0.934

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	15% PEG 10000 50 mM MgCl2