8BBA

IPNS H270N variant 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	2022-09-13
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	41.178, 74.761, 101.136
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.570 - 1.500
R-factor	0.1727
Rwork	0.171
R-free	0.20720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6zae
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.570	50.600	1.530
High resolution limit [Å]	1.500	4.070	1.500
Rmerge	0.166		1.906
Rmeas	0.172	0.048	1.979
Rpim	0.046	0.013	0.529
Number of reflections	50123	2770	2445
<I/σ(I)>	10.7	48.1	1
Completeness [%]	98.6	100	97.1
Redundancy	13.5	12.8	13.7
CC(1/2)	0.999		0.653

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