6Z5Q

The RSL - sulfonato-calix[8]arene complex, P3 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	2020-01-25
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98
Spacegroup name	P 3
Unit cell lengths	59.851, 59.851, 64.631
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	51.830 - 1.290
R-factor	0.1379
Rwork	0.136
R-free	0.16490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bt9
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.830	1.320
High resolution limit [Å]	1.290	1.290
Rmeas	0.078	0.689
Rpim	0.024	0.222
Number of reflections	64914	3257
<I/σ(I)>	13.5	2.3
Completeness [%]	100.0	100
Redundancy	10.2	9.4
CC(1/2)	0.999	0.951

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	4	277.15	0.02 M sodium acetate, 0.05 M NaCl, 0.01 M sulfonato-calix[8]arene, 0.005 M D-fructose