7XET

SufS with beta-cyano-L-alanine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-28
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1.000
Spacegroup name	P 31 2 1
Unit cell lengths	92.720, 92.720, 128.510
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.360 - 2.300
R-factor	0.1608
Rwork	0.159
R-free	0.19890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5zs9
RMSD bond length	0.013
RMSD bond angle	1.965
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.360	46.360	2.340
High resolution limit [Å]	2.240	10.000	2.240
Rmerge	0.094	0.022	0.912
Rmeas	0.102	0.024	0.990
Total number of observations	404103
Number of reflections	27525	667	5841
<I/σ(I)>	16.23	68.9	2
Completeness [%]	97.6	99.3	80.8
Redundancy	7.023	7.636	6.607
CC(1/2)	0.999	1.000	0.684

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	0.1 M Tris-HCl, 50 mM Lithium sulfate, 50% (v/v) PEG200