8AI4

Crystal structure of radical SAM epimerase EpeE C223A mutant from Bacillus subtilis with [4Fe-4S] clusters, S-adenosyl-L-homocysteine and RiPP peptide 5 bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97857
Spacegroup name	P 21 21 21
Unit cell lengths	79.370, 92.090, 126.430
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.560 - 1.750
R-factor	0.1736
Rwork	0.173
R-free	0.19190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Fe-SAD experimental model
RMSD bond length	0.008
RMSD bond angle	0.900
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.040	1.800
High resolution limit [Å]	1.750	1.750
Rmerge	0.066	2.073
Rmeas	0.069	2.157
Rpim	0.018	0.589
Number of reflections	1406836	91475
<I/σ(I)>	20.1	1.2
Completeness [%]	100.0
Redundancy	15
CC(1/2)	1.000	0.518

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	20% PEG 1000, Tris 0.1 M.