9S66

diFe-Sulerythin_E126A O2-reacted

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	2021-10-06
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.91841
Spacegroup name	P 1 21 1
Unit cell lengths	59.660, 87.580, 93.120
Unit cell angles	90.00, 101.01, 90.00

Refinement procedure

Resolution	40.390 - 1.830
R-factor	0.1684
Rwork	0.166
R-free	0.21310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.952
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]	48.690	1.880
High resolution limit [Å]	1.830	1.830
Number of reflections	81103	5891
<I/σ(I)>	11.21
Completeness [%]	97.8
Redundancy	7.01
CC(1/2)	0.999	0.560

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295.15	0.1 M Bis-Tris pH 5.5 + 20-25% (w/v) polyethylene glycol 3350