8Q6C

The RSL-D32N - sulfonato-calix[8]arene complex, P63 form, 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)	0.98
Spacegroup name	P 63
Unit cell lengths	59.824, 59.824, 64.678
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	51.810 - 1.380
R-factor	0.1946
Rwork	0.195
R-free	0.19640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.756
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]	59.820	1.410
High resolution limit [Å]	1.380	1.380
Rmeas	0.079	1.269
Rpim	0.021	0.323
Number of reflections	26994	1327
<I/σ(I)>	16
Completeness [%]	100.0	100
Redundancy	14.7	15.3
CC(1/2)	0.999	0.884

Crystallization Conditions

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