8AI3

Crystal structure of radical SAM epimerase EpeE C223A mutant from Bacillus subtilis with [4Fe-4S] clusters and S-adenosyl-L-methionine 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	2017-10-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97857
Spacegroup name	P 21 21 21
Unit cell lengths	80.260, 93.110, 127.360
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.270 - 2.100
R-factor	0.1957
Rwork	0.195
R-free	0.20730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Fe-SAD Exprimental model
RMSD bond length	0.008
RMSD bond angle	0.870
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]	46.550	2.150
High resolution limit [Å]	2.100	2.100
Rmerge	0.077	1.891
Rmeas	0.082	2.035
Rpim	0.030	0.740
Number of reflections	416209	28724
<I/σ(I)>	12.1	1
Completeness [%]	99.7
Redundancy	7.4
CC(1/2)	0.998	0.509

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	12% (w/v) PEG 8000, 10% (v/v) Ethylene glycol, 0.1 M Hepes