7TPN

Selenium-incorporated nitrogenase Fe protein (Av2-Se) from A. vinelandii (11 mM KSeCN)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97869, 0.98062
Spacegroup name	P 2 21 21
Unit cell lengths	45.996, 74.633, 75.137
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.000 - 1.380
R-factor	0.1773
Rwork	0.176
R-free	0.19730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6n4l
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	MOLREP
Refinement software	PHENIX (1.19.2-4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.010	1.400
High resolution limit [Å]	1.380	1.380
Rmerge	0.094	1.669
Rmeas	0.101	1.816
Rpim	0.039	0.705
Number of reflections	53696	2653
<I/σ(I)>	13.7	1.9
Completeness [%]	99.6	98.4
Redundancy	13	12.4
CC(1/2)	0.999	0.775

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	36-41% PEG400, 0.1-0.3 M sodium chloride, 0.1 M HEPES, pH 7.5, 2.5 mM dithionite, 0.17 mM Cymal-7