6REJ

Crystal structure of Pizza6-SH with Zn2+

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	2018-04-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	47.958, 55.179, 69.399
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.454 - 1.650
R-factor	0.1955
Rwork	0.193
R-free	0.23580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ww9
RMSD bond length	0.008
RMSD bond angle	0.913
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]	47.960	1.680
High resolution limit [Å]	1.650	1.650
Rpim	0.035
Number of reflections	22795	1093
<I/σ(I)>	15.1
Completeness [%]	99.9
Redundancy	6.4
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293.15	0.05M tri-Sodium citrate, 1.2M Ammonium sulfate, 3%(v/w) isopropanol, 10mM ZnSO4