7PPU

Structure of diFe-Sulerythrin at 0.57 MGy total absorbed dose

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	2020-11-17
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9184
Spacegroup name	P 63
Unit cell lengths	72.020, 72.020, 97.997
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.531 - 1.340
R-factor	0.1857
Rwork	0.185
R-free	0.21480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1j30
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.13-2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.531	1.420
High resolution limit [Å]	1.340	1.340
Rmeas	0.124	1.083
Rpim	0.037	0.337
Number of reflections	126860	20266
<I/σ(I)>	8	1.1
Completeness [%]	99.2	98.2
Redundancy	5.7
CC(1/2)	0.990	0.550

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	0.1M BIS-Tris 24% (w/v) PEG 3350 pH 5.5 Sulerythrin at 14.00 mg/ml