7XEN

SufS with L-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	94.200, 94.200, 133.200
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.100 - 2.470
R-factor	0.1639
Rwork	0.161
R-free	0.21120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5zs9
RMSD bond length	0.012
RMSD bond angle	2.309
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]	47.100	47.100	2.570
High resolution limit [Å]	2.470	10.000	2.470
Rmerge	0.055	0.033	0.729
Rmeas	0.059	0.035	0.782
Total number of observations	180175
Number of reflections	24689	408	2771
<I/σ(I)>	16.33	35.69	2.12
Completeness [%]	98.3	92.3	99.5
Redundancy	7.298	7.108	7.716
CC(1/2)	0.999	0.999	0.782

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