8C9Z

The RSL - sulfonato-calix[8]arene complex, H32 form, citrate pH 6.0

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	2022-07-09
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.980
Spacegroup name	H 3 2
Unit cell lengths	76.114, 76.114, 113.649
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.040 - 1.180
R-factor	0.1655
Rwork	0.165
R-free	0.17760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.852
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.020	1.200
High resolution limit [Å]	1.180	1.180
Rmerge	0.065	1.304
Rmeas	0.067
Rpim	0.016	0.448
Number of reflections	41706	1963
<I/σ(I)>	19	1.8
Completeness [%]	99.8	96.3
Redundancy	17.3	8.9
CC(1/2)	1.000	0.622

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	1.2 M tri-sodium citrate pH 6.0