6HA4

Crystal structure of PAF - p-sulfonatocalix[4]arene complex

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	2016-09-15
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	22.719, 37.587, 29.956
Unit cell angles	90.00, 111.75, 90.00

Refinement procedure

Resolution	27.800 - 1.330
R-factor	0.186
Rwork	0.185
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2mhv
RMSD bond length	0.005
RMSD bond angle	0.740
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.800	1.370
High resolution limit [Å]	1.300	1.330
Rmeas	0.012	0.610
Rpim	0.062	0.340
Number of reflections	10142
<I/σ(I)>	6.1	1.3
Completeness [%]	92.2
Redundancy	3.4
CC(1/2)	0.980	0.340

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	30% PEG 3350 + 0.05 M Sodium acetate pH 5.6