6Z5W

The RSL - sulfonato-calix[8]arene complex, P213 form, MES pH 6.8

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	2018-09-21
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98
Spacegroup name	P 21 3
Unit cell lengths	63.826, 63.826, 63.826
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.132 - 1.187
R-factor	0.1672
Rwork	0.167
R-free	0.17700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bt9
RMSD bond length	0.006
RMSD bond angle	0.892
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]	45.132	1.207
High resolution limit [Å]	1.187	1.187
Rmerge	0.126	1.427
Rpim	0.021	0.328
Number of reflections	28303	1395
<I/σ(I)>	19	2.3
Completeness [%]	100.0	100
Redundancy	36.8	19.7
CC(1/2)	0.998	0.794

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	0.1 M MES pH 6.8, 2.4 M Ammonium sulfate, 0.04 M sulfonato-calix[8]arene