7XEL

SufS soaked with D-penicillamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.900
Spacegroup name	P 31 2 1
Unit cell lengths	93.000, 93.000, 129.000
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.500 - 1.800
R-factor	0.1602
Rwork	0.159
R-free	0.18800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5zs9
RMSD bond length	0.021
RMSD bond angle	2.464
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]	46.500	46.500	1.900
High resolution limit [Å]	1.800	10.000	1.800
Rmerge	0.033	0.022	0.805
Rmeas	0.036	0.024	0.864
Total number of observations	444887
Number of reflections	60337	411	8953
<I/σ(I)>	25.54	68.71	2.31
Completeness [%]	100.0	98.3	100
Redundancy	7.373	6.436	7.648
CC(1/2)	1.000	0.999	0.800

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