8Q6B

The RSL-D32N - sulfonato-calix[8]arene complex, I23 form, citrate pH 4.0, obtained by cross-seeding

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)	0.98
Spacegroup name	I 2 3
Unit cell lengths	112.160, 112.160, 112.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.650 - 1.520
R-factor	0.1772
Rwork	0.177
R-free	0.18300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.764
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]	45.790	1.550
High resolution limit [Å]	1.520	1.520
Rmeas	0.117
Rpim	0.020
Number of reflections	36271	1805
<I/σ(I)>	22.6
Completeness [%]	100.0	100
Redundancy	34.4
CC(1/2)	1.000	0.748

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4	293	100 mM tri-Sodium citrate pH 4.0, 1000 mM Ammonium sulfate