8C9Y

The MK-RSL - sulfonato-calix[8]arene complex, H32 form

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)	0.980
Spacegroup name	H 3 2
Unit cell lengths	75.933, 75.933, 113.851
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.040 - 1.180
R-factor	0.1636
Rwork	0.163
R-free	0.17540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.769
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]	56.940	1.200
High resolution limit [Å]	1.180	1.180
Rmerge	0.056	1.225
Rmeas	0.058
Rpim	0.015	0.464
Number of reflections	41673	2023
<I/σ(I)>	20.4	1.8
Completeness [%]	100.0	99.8
Redundancy	15.2
CC(1/2)	1.000	0.697

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1.6 M tri-sodium citrate