8P47

IPNS variant N252A 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	41.675, 74.730, 101.459
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.730 - 1.560
R-factor	0.1826
Rwork	0.181
R-free	0.20940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.624
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.730	1.590
High resolution limit [Å]	1.560	1.560
Rmeas	0.219	2.554
Number of reflections	45988	2254
<I/σ(I)>	8.2	0.6
Completeness [%]	100.0	100
Redundancy	13.5	13.9
CC(1/2)	0.997	0.536

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