7O9C

diNi-sulerythrin treated by hydrogen perxoide

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	2016-11-16
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.91841
Spacegroup name	P 63
Unit cell lengths	72.991, 72.991, 99.199
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.300 - 1.600
R-factor	0.1495
Rwork	0.148
R-free	0.18120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1j30
RMSD bond length	0.009
RMSD bond angle	1.026
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.19.1_4122: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.020	1.650
High resolution limit [Å]	1.600	1.600
Number of reflections	39539	3784
<I/σ(I)>	11.9
Completeness [%]	99.4
Redundancy	9.89
CC(1/2)	0.999	0.808

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