7TNE

Selenium-incorporated nitrogenase Fe protein (Av2-Se) from A. vinelandii (22 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	2020-07-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97869, 0.98062
Spacegroup name	P 2 21 21
Unit cell lengths	45.733, 74.401, 74.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.490 - 1.390
R-factor	0.1693
Rwork	0.168
R-free	0.18760
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]	45.760	1.420
High resolution limit [Å]	1.390	1.390
Rmerge	0.077	0.757
Rmeas	0.083	0.827
Rpim	0.031	0.328
Number of reflections	52125	2621
<I/σ(I)>	14.2
Completeness [%]	99.8	97.1
Redundancy	12.9	11.5
CC(1/2)	0.999	0.933

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