9GR5

The MKAA-RSL - sulfonato-calix[4]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	2022-11-11
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.980
Spacegroup name	P 1 21 1
Unit cell lengths	43.725, 73.914, 43.732
Unit cell angles	90.00, 119.26, 90.00

Refinement procedure

Resolution	38.150 - 1.320
R-factor	0.199
Rwork	0.198
R-free	0.22380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.759
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.150	1.340
High resolution limit [Å]	1.320	1.320
Rmerge	0.051	0.949
Rmeas	0.056
Rpim		0.376
Number of reflections	54760	2658
<I/σ(I)>	11.5	2.1
Completeness [%]	96.6
Redundancy	7
CC(1/2)	0.999	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	293	0.8 M di-ammonium hydrogen phosphate, 0.1 M sodium acetate pH 4.5