7O8A

diFe-sulerythrin reduced with Na-dithionite

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	2017-10-25
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.91841
Spacegroup name	C 1 2 1
Unit cell lengths	101.762, 88.380, 60.361
Unit cell angles	90.00, 114.97, 90.00

Refinement procedure

Resolution	46.120 - 1.210
R-factor	0.14735
Rwork	0.147
R-free	0.18273
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1j30
RMSD bond length	0.013
RMSD bond angle	1.834
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.120	1.250
High resolution limit [Å]	1.210	1.210
Rmerge	0.063
Number of reflections	141483	12820
<I/σ(I)>	7.9
Completeness [%]	95.4
Redundancy	3.4
CC(1/2)	0.998	0.248

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	0.1 M Bis-Tris (pH 5.5) and 20-25% (w/v) PEG3350