7TPO

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	45.883, 74.757, 75.144
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.160 - 1.350
R-factor	0.18
Rwork	0.179
R-free	0.20300
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]	45.850	1.370
High resolution limit [Å]	1.350	1.350
Rmerge	0.161	0.890
Rmeas	0.173	0.978
Rpim	0.064	0.396
Number of reflections	57097	2769
<I/σ(I)>	9
Completeness [%]	99.3	98.8
Redundancy	13.2	11.2
CC(1/2)	0.987	0.902

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