6O7N

Nitrogenase MoFeP mutant F99Y/S188A from Azotobacter vinelandii in the indigo carmine oxidized state

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)	1.54975
Spacegroup name	P 1 21 1
Unit cell lengths	76.337, 127.960, 107.509
Unit cell angles	90.00, 109.01, 90.00

Refinement procedure

Resolution	40.101 - 1.750
R-factor	0.1902
Rwork	0.187
R-free	0.22320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2min
RMSD bond length	0.017
RMSD bond angle	1.141
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.590	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.160	1.476
Rmeas	0.194	1.900
Rpim	0.108	1.172
Number of reflections	177299	5134
<I/σ(I)>	6.5	0.8
Completeness [%]	90.5	52.9
Redundancy	6	4.6
CC(1/2)	0.853	0.042

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	293	18% PEG 8000, 100 mM Tris pH 7.8, 500 mM NaCl, 5 mM indigo carmine