6O7O

Nitrogenase MoFeP mutant F99Y/S188A from Azotobacter vinelandii in the dithionite reduced state after redox cycling

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	2018-04-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.5498
Spacegroup name	P 1 21 1
Unit cell lengths	76.746, 128.678, 107.536
Unit cell angles	90.00, 108.94, 90.00

Refinement procedure

Resolution	39.462 - 1.890
R-factor	0.1523
Rwork	0.149
R-free	0.18590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2min
RMSD bond length	0.010
RMSD bond angle	1.175
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.800	1.920
High resolution limit [Å]	1.890	1.890
Rmerge	0.141	0.867
Rmeas	0.169	1.051
Rpim	0.092	0.582
Number of reflections	147935	7300
<I/σ(I)>	8	1.8
Completeness [%]	94.0	93.5
Redundancy	6.3	6.1
CC(1/2)	0.987	0.695

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	18% PEG 8000, 100 mM Tris pH 8.5, 500 mM NaCl, 10 mM dithionite. Protein was redox cycled with 5 mM indigo carmine and 10 mM dithionite prior to crystallization.