6O7L

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.7389
Spacegroup name	P 1 21 1
Unit cell lengths	80.562, 131.029, 107.616
Unit cell angles	90.00, 110.85, 90.00

Refinement procedure

Resolution	49.422 - 2.260
R-factor	0.2128
Rwork	0.208
R-free	0.25370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2min
RMSD bond length	0.008
RMSD bond angle	1.038
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.422	2.300
High resolution limit [Å]	2.260	2.260
Rmerge	0.178	1.164
Rmeas	0.212	1.392
Rpim	0.114	0.754
Number of reflections	97426	4788
<I/σ(I)>	5.9	1.2
Completeness [%]	99.9	99.9
Redundancy	6.5	2.2
CC(1/2)	0.992	0.845

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	18% PEG 8000, 100 mM Tris pH 7.5, 500 mM NaCl, 10 mM dithionite