9S5V

diFe-Sulerythin_E53D:E126D 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	2018-03-14
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.91841
Spacegroup name	P 63
Unit cell lengths	72.558, 72.558, 98.888
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.280 - 1.180
R-factor	0.1448
Rwork	0.144
R-free	0.17020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.914
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.280	1.250
High resolution limit [Å]	1.180	1.180
Number of reflections	96602	15486
<I/σ(I)>	14.54
Completeness [%]	99.8
Redundancy	4.96
CC(1/2)	1.000	0.306

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