6O0B

Structural and Mechanistic Insights into CO2 Activation by Nitrogenase Iron Protein

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	2016-11-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97557
Spacegroup name	P 1 21 1
Unit cell lengths	57.071, 93.045, 60.796
Unit cell angles	90.00, 98.88, 90.00

Refinement procedure

Resolution	38.270 - 1.600
R-factor	0.2065
Rwork	0.206
R-free	0.21850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1g1m
RMSD bond length	0.007
RMSD bond angle	0.804
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.16-3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.270	1.690
High resolution limit [Å]	1.600	1.600
Rpim	0.046	1.321
Number of reflections	81373	5737
<I/σ(I)>	8
Completeness [%]	98.1	98
Redundancy	6	6.1
CC(1/2)	0.995	0.452

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIQUID DIFFUSION	8	295	PEG 4000, sodium chloride, Tris, Glycerol