7B95

CooS-V with partially oxidized hybrid cluster by hydroxylamine

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	65.148, 108.065, 82.237
Unit cell angles	90.00, 94.80, 90.00

Refinement procedure

Resolution	45.110 - 1.400
R-factor	0.1328
Rwork	0.133
R-free	0.16570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7b7q
RMSD bond length	0.013
RMSD bond angle	1.521
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]	45.110	1.450
High resolution limit [Å]	1.400	1.400
Number of reflections	220775	21847
<I/σ(I)>	13.4
Completeness [%]	99.3
Redundancy	6.7
CC(1/2)	0.999	0.667

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