29UP

Mo-Nitrogenase, MoFe protein, P2+ redox state, +50 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	84.009, 156.853, 202.277
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.430 - 1.900
R-factor	0.1981
Rwork	0.197
R-free	0.22570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.263
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]	156.810	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.200	3.030
Rpim	0.081	1.215
Number of reflections	402073	19663
<I/σ(I)>	5.3	0.6
Completeness [%]	98.0	96.8
Redundancy	7.1
CC(1/2)	0.994	0.418

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