6REH

Crystal structure of Pizza6-S with Cu2+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97875
Spacegroup name	I 1 2 1
Unit cell lengths	65.866, 75.053, 75.574
Unit cell angles	90.00, 93.89, 90.00

Refinement procedure

Resolution	24.025 - 1.730
R-factor	0.1762
Rwork	0.174
R-free	0.21680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ww9
RMSD bond length	0.006
RMSD bond angle	0.824
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]	24.720	1.760
High resolution limit [Å]	1.730	1.730
Rpim	0.048	0.457
Number of reflections	37168	2019
<I/σ(I)>	11	2.2
Completeness [%]	97.1	96.6
Redundancy	4.1	4.3
CC(1/2)	0.997	0.785

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293.15	0.2M Ammonium sulfate, 0.1M Sodium acetate, 22%(w/v) PEG4000, 20mM CuCl2