8P48

IPNS variant N252D in complex with Fe and ACV under anaerobic conditions

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	2023-03-09
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	41.230, 74.830, 101.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.580 - 1.630
R-factor	0.181
Rwork	0.180
R-free	0.20370
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.656
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.580	1.670
High resolution limit [Å]	1.630	1.630
Rmerge	0.218	3.233
Rmeas	0.226	3.359
Rpim	0.061	0.902
Number of reflections	39910	2869
<I/σ(I)>	9.2	0.9
Completeness [%]	99.9	99.9
Redundancy	13.4	13.3
CC(1/2)	0.998	0.545

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	8.3	298	1.7 M Li2SO4, 0.1 M Tris pH 8.3