29UL

Mo-Nitrogenase, MoFe protein, P3+ redox state, +150 mV

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-05-02
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97625
Spacegroup name	C 1 2 1
Unit cell lengths	151.846, 73.351, 211.954
Unit cell angles	90.00, 104.42, 90.00

Refinement procedure

Resolution	44.940 - 2.500
R-factor	0.2257
Rwork	0.225
R-free	0.25610
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.865
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]	52.710	2.550
High resolution limit [Å]	2.500	2.500
Rmerge	0.227	4.606
Rpim	0.092	1.832
Number of reflections	78429	4454
<I/σ(I)>	6.8	0.4
Completeness [%]	99.8	99.7
Redundancy	7
CC(1/2)	0.994

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