6OP4

Selenium-incorporated, carbon monoxide-inhibited, reactivated FeMo-cofactor of nitrogenase from Azotobacter vinelandii

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	2017-11-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	76.981, 129.326, 106.755
Unit cell angles	90.00, 108.84, 90.00

Refinement procedure

Resolution	39.410 - 2.300
R-factor	0.1782
Rwork	0.176
R-free	0.22300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3u7q
RMSD bond length	0.016
RMSD bond angle	1.665
Data scaling software	Aimless (0.6.2)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.410	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.112	0.438
Rmeas	0.121	0.473
Rpim	0.045	0.177
Total number of observations	604781	31835
Number of reflections	85985	4564
<I/σ(I)>	12.8	4.1
Completeness [%]	98.1	98.5
Redundancy	7	7
CC(1/2)	0.997	0.932

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	291	26% v/v PEG6000, 0.75 M sodium chloride, 12.5% v/v MPD, 0.1 M imidazole/malate buffer, pH 8.0, 5 mM Na2S2O4