6QSF

Crystal structure of Pizza6S in the presence of Keggin (STA)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-26
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	49.244, 69.777, 62.675
Unit cell angles	90.00, 104.67, 90.00

Refinement procedure

Resolution	47.639 - 1.500
R-factor	0.2248
Rwork	0.224
R-free	0.23780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ww9
RMSD bond length	0.012
RMSD bond angle	1.198
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.640	1.530
High resolution limit [Å]	1.500	1.500
Rpim	0.072	0.575
Number of reflections	65621
<I/σ(I)>	9.9	2.3
Completeness [%]	99.9	99.5
Redundancy	6.5	6.2
CC(1/2)	0.996

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293.15	1.5M Sodium malonate pH6.0