9S4R

diFe-Sulerythin_E126D 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	C 1 2 1
Unit cell lengths	100.480, 87.870, 59.730
Unit cell angles	90.00, 115.85, 90.00

Refinement procedure

Resolution	34.020 - 1.750
R-factor	0.1874
Rwork	0.185
R-free	0.22840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.046
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.21.1_5286: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.800	1.800
High resolution limit [Å]	1.750	1.750
Number of reflections	46697	3766
<I/σ(I)>	17.47
Completeness [%]	99.0
Redundancy	6.85
CC(1/2)	1.000	0.666

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