6REO

Crystal structure of 3fPizza6-SH with Sulphate ion

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	2018-07-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	48.953, 57.580, 69.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.609 - 1.500
R-factor	0.1688
Rwork	0.167
R-free	0.20440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ww9
RMSD bond length	0.004
RMSD bond angle	0.704
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]	26.610	1.530
High resolution limit [Å]	1.500	1.500
Rpim	0.042	0.535
Number of reflections	32268	1585
<I/σ(I)>	13	2
Completeness [%]	99.9	100
Redundancy	6.3	6.5
CC(1/2)	0.999	0.686

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293.15	0.2M Ammonium bromide, 2.2M Ammonium sulphate