6FEA

A. vinelandii vanadium nitrogenase, turnover state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0000
Spacegroup name	P 1
Unit cell lengths	75.610, 79.750, 107.160
Unit cell angles	84.05, 72.44, 75.25

Refinement procedure

Resolution	102.120 - 1.200
R-factor	0.11827
Rwork	0.117
R-free	0.14458
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5n6y
RMSD bond length	0.032
RMSD bond angle	3.339
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	102.120	1.230
High resolution limit [Å]	1.200	1.200
Rmerge	0.115	0.901
Rpim	0.072	0.686
Number of reflections	683222	50455
<I/σ(I)>	10.1
Completeness [%]	99.6	99.1
Redundancy	6.5	4.3
CC(1/2)	0.998	0.338

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295	10-13 % PEG 8000 15-20 % ethylene glycol 0.03 M MgCl2 0.1 mM ZnCl2 5 mM Na2S2O4 0.1 M HEPES/NaOH