8A56

Coenzyme A-persulfide reductase (CoAPR) from Enterococcus faecalis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-13
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.8731
Spacegroup name	C 2 2 21
Unit cell lengths	139.797, 194.809, 91.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.250 - 2.050
R-factor	0.1886
Rwork	0.186
R-free	0.23380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ics
RMSD bond length	0.003
RMSD bond angle	0.525
Data reduction software	XDS (Feb 5, 2021)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.20rc4_4425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.250	2.260
High resolution limit [Å]	2.050	2.050
Rmerge		0.818
Rmeas		0.942
Rpim		0.457
Number of reflections	54207	2710
<I/σ(I)>	7.2	1.6
Completeness [%]	92.5	65.3
Redundancy	4.2	3.5
CC(1/2)	0.996	0.649

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293.15	20 % (V/V) PEG 3350 0.1 M Bis.Tris Propane pH 7.5 0.2 M NaI