9S4P

diFe-Sulerythin_E53D reduced

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-11
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.91841
Spacegroup name	C 1 2 1
Unit cell lengths	117.560, 88.683, 100.986
Unit cell angles	90.00, 114.86, 90.00

Refinement procedure

Resolution	45.810 - 1.450
R-factor	0.16548
Rwork	0.165
R-free	0.20209
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.865
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.810	1.540
High resolution limit [Å]	1.450	1.450
Number of reflections	164726	26230
<I/σ(I)>	16.35
Completeness [%]	98.8
Redundancy	6.81
CC(1/2)	0.999	0.715

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	0.1 M Bis-Tris pH 5.5 + 20-25% (w/v) polyethylene glycol 3350