5KOH

Nitrogenase MoFeP from Gluconacetobacter diazotrophicus in dithionite reduced state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	77
Detector technology	PIXEL
Collection date	2016-04-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	P 41 21 2
Unit cell lengths	202.598, 202.598, 132.567
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	143.260 - 1.830
R-factor	0.12972
Rwork	0.129
R-free	0.15039
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1m1n
RMSD bond length	0.019
RMSD bond angle	2.015
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	143.260	1.895
High resolution limit [Å]	1.830	1.830
Rmerge	0.421	1.434
Number of reflections	240200
<I/σ(I)>	12.85	1.46
Completeness [%]	100.0	100
Redundancy	27.2	27.8
CC(1/2)	0.976	0.815

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	45% 2-methyl-2,4-pentadiol (MPD) , 300 mM NaCl, 100 mM Na Cacodylate, pH 6.5, 1 mM Spermine, 0.1% Zwittergent, and 5 mM Na2S2O4