8BOQ

A. vinelandii Fe-nitrogenase FeFe protein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	109.969, 151.048, 158.863
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.003 - 1.547
Rwork	0.169
R-free	0.21550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5n6y
RMSD bond length	0.007
RMSD bond angle	1.339
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.100	1.750
High resolution limit [Å]	1.547	1.550
Rmerge	0.109	1.285
Rpim	0.031	0.387
Number of reflections	153829	7691
<I/σ(I)>	14.9	2.1
Completeness [%]	39.9	70.4
Redundancy	1.9	12
CC(1/2)	0.995	0.662

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.1 M Bis Tris propane/HCl at pH 8.5 18 % (w/v) of polyethylene glycol 4000 18 % (v/v) of ethylene glycol