7TPZ

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

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	2020-12-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97869, 0.98062
Spacegroup name	P 2 21 21
Unit cell lengths	45.522, 73.711, 74.665
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.330 - 1.710
R-factor	0.1728
Rwork	0.171
R-free	0.20530
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]	45.490	1.740
High resolution limit [Å]	1.710	1.710
Rmerge	0.076	1.273
Rmeas	0.082	1.379
Rpim	0.031	0.526
Number of reflections	27863	1536
<I/σ(I)>	19.7
Completeness [%]	99.8	98.5
Redundancy	13	11.5
CC(1/2)	1.000	0.818

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