6OP1

Selenium incorporated, carbon monoxide inhibited FeMo-cofactor of 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	2016-07-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9791
Spacegroup name	P 1 21 1
Unit cell lengths	77.191, 128.003, 107.633
Unit cell angles	90.00, 109.15, 90.00

Refinement procedure

Resolution	36.930 - 1.700
R-factor	0.1338
Rwork	0.132
R-free	0.16480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3u7q
RMSD bond length	0.015
RMSD bond angle	1.766
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]	36.930	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.115	0.571
Rmeas	0.124	0.618
Rpim	0.046	0.233
Total number of observations	1479527	73217
Number of reflections	213040	10556
<I/σ(I)>	11	3.3
Completeness [%]	98.6	98.8
Redundancy	6.9	6.9
CC(1/2)	0.997	0.867

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