6REI

Crystal structure of Pizza6-S with Cd2+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-08-28
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.1808
Spacegroup name	P 41 21 2
Unit cell lengths	72.018, 72.018, 167.855
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.730 - 1.500
R-factor	0.1523
Rwork	0.151
R-free	0.17770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ww9
RMSD bond length	0.010
RMSD bond angle	1.163
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]	48.730	1.530
High resolution limit [Å]	1.500	1.500
Rpim	0.037	0.243
Number of reflections	69661	2829
<I/σ(I)>	17.3	3.9
Completeness [%]	97.5	83.2
Redundancy	22.2	11
CC(1/2)	0.998	0.903

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293.15	23%(w/v) PEG3350, 0.1M HEPES pH7.0, 30mM CdCl2