7TQJ

Selenium-incorporated nitrogenase Fe protein (Av2-Se) from A. vinelandii (1 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	2021-05-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97869, 0.98062
Spacegroup name	P 2 21 21
Unit cell lengths	45.787, 74.312, 74.744
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.160 - 1.480
R-factor	0.1798
Rwork	0.178
R-free	0.20500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6n4l
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	PHENIX (1.19.2-4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.750	1.510
High resolution limit [Å]	1.480	1.480
Rmerge	0.172	2.131
Rmeas	0.185	2.327
Rpim	0.069	0.921
Number of reflections	43295	2260
<I/σ(I)>	8.9
Completeness [%]	100.0	99.9
Redundancy	13.3	12.1
CC(1/2)	0.991	0.813

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