8Q6A

The RSL-D32N - sulfonato-calix[8]arene complex, I213 form, citrate 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	2023-03-25
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98
Spacegroup name	I 21 3
Unit cell lengths	94.402, 94.402, 94.402
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.270 - 2.610
R-factor	0.2155
Rwork	0.214
R-free	0.23070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.622
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]	19.270	2.660
High resolution limit [Å]	2.610	2.610
Rmerge	0.162	1.661
Rmeas	0.164	1.683
Rpim	0.026	0.271
Number of reflections	4376	208
<I/σ(I)>	15.8	2.5
Completeness [%]	100.0	100
Redundancy	38.7	37.7
CC(1/2)	0.998	0.846

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4	293	100 mM tri-Sodium citrate pH 4.0, 800 mM Ammonium sulfate