6Z5G

The RSL - sulfonato-calix[8]arene complex, I23 form, citrate pH 4.0, solved by S-SAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-06
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.98
Spacegroup name	I 2 3
Unit cell lengths	103.795, 103.795, 103.795
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.374 - 1.278
R-factor	0.1562
Rwork	0.155
R-free	0.17280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bt9
RMSD bond length	0.005
RMSD bond angle	0.780
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]	73.394	1.300
High resolution limit [Å]	1.278	1.278
Rmerge	0.081	2.071
Rpim	0.013	0.345
Number of reflections	48052	2392
<I/σ(I)>	29.9	2.2
Completeness [%]	100.0	100
Redundancy	39.8
CC(1/2)	1.000	0.774

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	293	100 mM tri-Sodium citrate pH 4.0, 800 mM Ammonium sulfate