29UN

Mo-Nitrogenase, MoFe protein, P1+ redox state, -200 mV

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-07-05
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.95375
Spacegroup name	P 1 21 1
Unit cell lengths	84.136, 156.823, 202.318
Unit cell angles	90.00, 89.98, 90.00

Refinement procedure

Resolution	77.680 - 2.000
R-factor	0.1971
Rwork	0.196
R-free	0.22230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.897
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	202.220	2.030
High resolution limit [Å]	2.000	2.000
Rmerge	0.202	1.990
Rpim	0.082	0.842
Number of reflections	348712	17042
<I/σ(I)>	5.5	0.8
Completeness [%]	99.1
Redundancy	7.1
CC(1/2)	0.990	0.671

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		296	0.1 M sodium citrate pH 5.0, 0.16 M ammonium acetate, 17% (v/v) PEG Smear High, 25% (v/v) glycerol