9HAZ

A. vinelandii nitrogenase Fe protein Anc1b

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-22
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	0.8856
Spacegroup name	C 1 2 1
Unit cell lengths	123.352, 109.784, 95.213
Unit cell angles	90.00, 118.61, 90.00

Refinement procedure

Resolution	69.844 - 2.434
Rwork	0.195
R-free	0.27220
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	1.234
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	69.844	2.611
High resolution limit [Å]	2.434	2.434
Rmerge	0.096	0.321
Rpim	0.090	0.447
Number of reflections	26823	1341
<I/σ(I)>	2.7
Completeness [%]	74.6
Redundancy	1.7
CC(1/2)	0.980	0.716

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	containing 0.1 M MES/NaOH at pH 6.5, 7.5% of (w/v) polyethylene glycol 6000, 8000, 10000 each, 10%(vol/vol) isopropanol