9FRN

The RSL-D46H - sulfonato-calix[8]arene complex, acetate pH 4.0

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	2021-11-16
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98011
Spacegroup name	P 1
Unit cell lengths	47.222, 51.339, 69.472
Unit cell angles	83.59, 83.11, 67.94

Refinement procedure

Resolution	47.450 - 1.870
R-factor	0.2121
Rwork	0.210
R-free	0.24860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.700
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]	47.460	1.900
High resolution limit [Å]	1.870	1.870
Rmerge	0.073	0.416
Rmeas	0.086	0.489
Rpim	0.046	0.256
Number of reflections	48037	2445
<I/σ(I)>	5.6	2.1
Completeness [%]	97.0	96.4
Redundancy	3.4	3.6
CC(1/2)	0.995	0.895

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	4	277.15	20 mM sodium acetate pH 4.0 50 mM sodium chloride