7ALF

The dimethylated 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	2020-07-25
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98
Spacegroup name	P 3
Unit cell lengths	59.478, 59.478, 64.720
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.303 - 1.261
R-factor	0.1454
Rwork	0.145
R-free	0.16190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bt9
RMSD bond length	0.004
RMSD bond angle	0.796
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.720	1.280
High resolution limit [Å]	1.260	1.260
Rmeas	0.610
Rpim	0.280
Number of reflections	68362	3377
<I/σ(I)>	16.4
Completeness [%]	99.0	97.1
Redundancy	1	2.9
CC(1/2)	1.000	0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	4	277.15	20 mM sodium acetate 50 mM NaCl 5 mM D-fructose 10 mM sclx8