9S3W

diFe-Sulerythin_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	2017-09-27
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.91841
Spacegroup name	P 63
Unit cell lengths	74.197, 74.197, 100.601
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	23.610 - 1.440
R-factor	0.152
Rwork	0.151
R-free	0.19480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.748
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]	39.610	1.520
High resolution limit [Å]	1.438	1.440
Number of reflections	56855	56840
<I/σ(I)>	11.2
Completeness [%]	99.9
Redundancy	6.66
CC(1/2)	0.999	0.563

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