7TQI

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	2021-07-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97869, 0.98062
Spacegroup name	P 2 21 21
Unit cell lengths	45.786, 74.678, 75.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.030 - 1.470
R-factor	0.1771
Rwork	0.176
R-free	0.19770
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]	45.860	1.500
High resolution limit [Å]	1.470	1.470
Rmerge	0.079	1.211
Rmeas	0.086	1.311
Rpim	0.032	0.499
Number of reflections	44627	2237
<I/σ(I)>	16.6
Completeness [%]	99.9	98.9
Redundancy	13.1	13.2
CC(1/2)	0.999	0.909

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