7V3O

The structure of Se-SoBcmB with Fe(II)and AKG

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-04-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97850
Spacegroup name	P 61 2 2
Unit cell lengths	101.620, 101.620, 130.570
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.003 - 1.830
R-factor	0.201000478528
Rwork	0.200
R-free	0.22708
Structure solution method	SAD
Starting model (for MR)	SAD model
RMSD bond length	0.009
RMSD bond angle	0.977
Data reduction software	XDS
Data scaling software	pointless
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.003	1.870
High resolution limit [Å]	1.830	1.830
Rmerge	0.066	1.296
Number of reflections	35775	2162
<I/σ(I)>	35.6
Completeness [%]	100.0
Redundancy	35.9
CC(1/2)	1.000	0.804

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1M HEPES pH 7.0, 1M Ammonium sulfate, 1M potassium chloride