7TQK

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	45.751, 74.299, 74.663
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.960 - 1.480
R-factor	0.1864
Rwork	0.185
R-free	0.20280
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]	39.050	1.510
High resolution limit [Å]	1.480	1.480
Rmerge	0.129	1.990
Rmeas	0.139	2.185
Rpim	0.052	0.886
Number of reflections	43127	2143
<I/σ(I)>	10.3	1.9
Completeness [%]	99.4	98.3
Redundancy	13.2	11.5
CC(1/2)	0.994	0.745

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