8R3B

Cocrystal form I 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	2021-11-16
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98013
Spacegroup name	P 43 21 2
Unit cell lengths	52.084, 52.084, 177.488
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.980 - 1.660
R-factor	0.1944
Rwork	0.192
R-free	0.23790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.846
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]	49.980	1.690
High resolution limit [Å]	1.660	1.660
Rmerge	0.094	1.570
Rmeas	0.096	1.600
Rpim	0.020	0.320
Number of reflections	30163	1490
<I/σ(I)>	19.8	2.3
Completeness [%]	100.0	100
Redundancy	23.9	24.7
CC(1/2)	0.990	0.850

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	10% PEG 1000 10% PEG 8000