7XEP

SufS with L-propargylglycine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL32XU
Synchrotron site	SPring-8
Beamline	BL32XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-21
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.000
Spacegroup name	P 31 2 1
Unit cell lengths	94.100, 94.100, 131.500
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.050 - 1.780
R-factor	0.1525
Rwork	0.152
R-free	0.16790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5zs9
RMSD bond length	0.027
RMSD bond angle	2.564
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]	47.050	47.050	1.880
High resolution limit [Å]	1.780	10.000	1.780
Rmerge	0.166	0.040	0.783
Rmeas	0.171	0.042	0.804
Total number of observations	1256334
Number of reflections	65035	419	9715
<I/σ(I)>	28.73	60.47	5.58
Completeness [%]	100.0	97.2	100
Redundancy	19.318	15.446	19.354
CC(1/2)	0.999	0.999	0.963

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