7TQC

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	45.604, 74.454, 74.759
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.230 - 1.530
R-factor	0.1651
Rwork	0.164
R-free	0.19170
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]	45.600	1.560
High resolution limit [Å]	1.530	1.530
Rmerge	0.098	0.884
Rmeas	0.106	0.965
Rpim	0.040	0.382
Number of reflections	39148	1875
<I/σ(I)>	10.9
Completeness [%]	99.9	99.1
Redundancy	12.9	12.2
CC(1/2)	0.999	0.964

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