29UM

Mo-Nitrogenase, MoFe protein, P2+ redox state, -150 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)	0.95374
Spacegroup name	P 1 21 1
Unit cell lengths	84.055, 156.578, 202.196
Unit cell angles	90.00, 89.98, 90.00

Refinement procedure

Resolution	84.060 - 1.900
R-factor	0.1832
Rwork	0.182
R-free	0.20460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.983
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]	156.580	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.153	0.153
Rpim	0.062	0.654
Number of reflections	404327	19754
<I/σ(I)>	5.7	0.9
Completeness [%]	98.7
Redundancy	7.1	7.4
CC(1/2)	0.995	0.776

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