7QM2

Crystal structure of the PP1/PTG/beta-cyclodextrin ternary complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 61 2 2
Unit cell lengths	153.600, 153.600, 285.620
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	52.294 - 2.685
R-factor	0.1789
Rwork	0.177
R-free	0.21270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7qf7 7qfb
RMSD bond length	0.010
RMSD bond angle	1.229
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	PHENIX (1.11.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	120.585	2.883
High resolution limit [Å]	2.685	2.685
Rmerge	0.363
Rpim	0.090
Number of reflections	36706	1837
<I/σ(I)>	13.3
Completeness [%]	66.3	18.9
Redundancy	32	33.9
CC(1/2)	0.997	0.422

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	277	0.1 M sodium acetate, 1 M sodium malonate