9FRO

Crystal structure of Pent - p-sulfonatocalix[6]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	2023-03-25
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98011
Spacegroup name	C 2 2 21
Unit cell lengths	55.570, 92.689, 112.376
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.190 - 1.710
R-factor	0.191
Rwork	0.190
R-free	0.21570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.775
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]	56.190	1.742
High resolution limit [Å]	1.710	1.712
Rmerge	0.123	1.438
Rmeas	0.129	1.505
Rpim	0.037	0.439
Number of reflections	31640	1593
<I/σ(I)>	12.4	2.1
Completeness [%]	100.0	100
Redundancy	12.2
CC(1/2)	0.998	0.779

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	1.2 M ammonium sulfate 0.1 M sodium malonate; pH 7.0