7B7Q

CooS-V with oxidized hybrid cluster

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	2019-01-20
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	66.327, 108.982, 82.843
Unit cell angles	90.00, 98.78, 90.00

Refinement procedure

Resolution	45.362 - 1.350
R-factor	0.1334
Rwork	0.133
R-free	0.15790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3b53
RMSD bond length	0.010
RMSD bond angle	1.111
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.362	1.400
High resolution limit [Å]	1.350	1.350
Number of reflections	251838	251838
<I/σ(I)>	15.1
Completeness [%]	99.1
Redundancy	5.1
CC(1/2)	0.999	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	0.1 M Bis-Tris propane (pH 6.5), 0.15 M KSCN and 16-20% (w/v) PEG3350