8E3T

Gallium-reconstituted nitrogenase MoFeP mutant S188A from Azotobacter vinelandii after IDS oxidation

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	2019-12-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.19453, 1.19707
Spacegroup name	P 1 21 1
Unit cell lengths	76.607, 127.968, 107.269
Unit cell angles	90.00, 108.85, 90.00

Refinement procedure

Resolution	54.130 - 2.200
R-factor	0.2252
Rwork	0.223
R-free	0.24280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2min
RMSD bond length	0.010
RMSD bond angle	1.278
Data reduction software	iMOSFLM
Data scaling software	pointless
Phasing software	PHENIX (1.19.1-4122)
Refinement software	PHENIX (1.19.1-4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.130	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.190	0.910
Number of reflections	87128	4319
<I/σ(I)>	6.3
Completeness [%]	88.1	88.8
Redundancy	5.8	5.2
CC(1/2)	0.986	0.549

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	20% PEG 8000, 100 mM Tris pH 8.5, 500 mM NaCl, 10 mM dithionite