6O7M

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	76.457, 127.788, 107.539
Unit cell angles	90.00, 109.00, 90.00

Refinement procedure

Resolution	40.109 - 1.400
R-factor	0.1851
Rwork	0.183
R-free	0.20830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2min
RMSD bond length	0.007
RMSD bond angle	0.886
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]	62.920	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.197	2.220
Rmeas	0.237	2.661
Rpim	0.130	1.442
Number of reflections	357803	16856
<I/σ(I)>	6.1	0.9
Completeness [%]	93.7	89.1
Redundancy	5.9	5.8
CC(1/2)	0.958	0.187

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.3	293	18% PEG 8000, 100 mM Tris pH 8.3, 500 mM NaCl, 5 mM indigo carmine (IDS)