9GR3

The MK-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	2022-07-09
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.980
Spacegroup name	P 1 21 1
Unit cell lengths	43.678, 74.046, 43.857
Unit cell angles	90.00, 119.47, 90.00

Refinement procedure

Resolution	38.180 - 1.190
R-factor	0.1792
Rwork	0.178
R-free	0.19970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.773
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]	38.180	1.210
High resolution limit [Å]	1.190	1.190
Rmerge	0.067	0.690
Rmeas	0.074	0.791
Rpim	0.029	0.373
Number of reflections	75076	3155
<I/σ(I)>	13.2	2.1
Completeness [%]	96.9
Redundancy	6.1
CC(1/2)	0.998	0.648

Crystallization Conditions

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