7ALG

The RSLex - 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	59.680, 59.680, 64.284
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.294 - 1.452
R-factor	0.1449
Rwork	0.144
R-free	0.16770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bt9
RMSD bond length	0.005
RMSD bond angle	0.758
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]	27.294	1.480
High resolution limit [Å]	1.450	1.450
Rmeas	0.068	0.835
Rpim	0.030	0.377
Number of reflections	45237	2252
<I/σ(I)>	15.7	2.2
Completeness [%]	100.0	100
Redundancy	10.2	9.8
CC(1/2)	1.000	0.915

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	4	277.15	20 mM acetate 50 mM NaCl 5 mM D-fructose 15 mM sclx8