9S4C

diFe-Sulerythin_E126A 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	2018-03-18
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.91841
Spacegroup name	P 63
Unit cell lengths	72.723, 72.723, 99.292
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.360 - 1.460
R-factor	0.1509
Rwork	0.149
R-free	0.19450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.725
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]	38.990	1.550
High resolution limit [Å]	1.460	1.460
Number of reflections	51701	8384
<I/σ(I)>	11.94
Completeness [%]	99.8
Redundancy	5.08
CC(1/2)	0.993	0.446

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