6HAJ

Crystal structure of PAF - p-sulfonatocalix[8]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	2017-02-17
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98
Spacegroup name	P 61
Unit cell lengths	24.300, 24.300, 313.690
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	21.040 - 1.500
R-factor	0.22
Rwork	0.217
R-free	0.24400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6HA4 but devoid of the calixarene
RMSD bond length	0.010
RMSD bond angle	1.010
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	21.060	1.600
High resolution limit [Å]	1.500	1.500
Rmeas	0.089	0.982
Rpim	0.037	0.474
Number of reflections	16146	2346
<I/σ(I)>	8.4	1
Completeness [%]	96.8	97.7
Redundancy	4.8	4
CC(1/2)	0.998	0.226

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	28 % PEG 3350 + 0.05 M Sodium acetate pH 5.6