7TPW

Selenium-free nitrogenase Fe protein (Av2) from A. vinelandii

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	2021-02-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97869, 0.98062
Spacegroup name	P 2 21 21
Unit cell lengths	45.570, 74.531, 74.975
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.940 - 1.180
R-factor	0.1421
Rwork	0.141
R-free	0.15820
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]	45.590	1.200
High resolution limit [Å]	1.180	1.180
Rmerge	0.074	0.627
Rmeas	0.080	0.770
Rpim	0.030	0.435
Number of reflections	80169	2524
<I/σ(I)>	16.7
Completeness [%]	94.9	59.4
Redundancy	11.9	5.4
CC(1/2)	0.999	0.797

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