9JWX

NifS soaked with(2R,3R)-3-ethoxycarbonylaziridine-2-carboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 41 21 2
Unit cell lengths	103.180, 103.180, 133.350
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.110 - 2.800
R-factor	0.2053
Rwork	0.203
R-free	0.24285
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wt2
RMSD bond length	0.008
RMSD bond angle	2.058
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.900
High resolution limit [Å]	2.800	2.800
Rmeas	0.094	0.927
Number of reflections	18331	1771
<I/σ(I)>	19.58	3.57
Completeness [%]	99.9	99.9
Redundancy	12.9	13.8
CC(1/2)	0.999	0.962

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	85 mM HEPES/NaOH, 17%(w/v) PEG4000, 15%(v/v) glycerol, 8.5% (v/v) isopropanol