6O7S

Nitrogenase MoFeP mutant S188A 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	2017-12-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0332
Spacegroup name	P 1 21 1
Unit cell lengths	76.775, 128.050, 107.539
Unit cell angles	90.00, 108.97, 90.00

Refinement procedure

Resolution	35.450 - 2.270
R-factor	0.1739
Rwork	0.170
R-free	0.20780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2min
RMSD bond length	0.007
RMSD bond angle	0.714
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]	79.640	2.310
High resolution limit [Å]	2.270	2.270
Rmerge	0.110	0.368
Rmeas	0.132	0.437
Rpim	0.071	0.231
Number of reflections	83478	4629
<I/σ(I)>	11.9	4.6
Completeness [%]	92.2	97.1
Redundancy	6.5	6.8
CC(1/2)	0.984	0.927

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	20% PEG 8000, 100 mM Tris pH 8.0, 500 mM NaCl