8BB9

IPNS H270N variant in complex with Fe and ACV after O2 exposure

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	41.260, 74.390, 101.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.610 - 1.680
R-factor	0.1789
Rwork	0.177
R-free	0.21640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6zae
Data reduction software	DIALS
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.630	50.650	1.710
High resolution limit [Å]	1.680	4.560	1.680
Rmerge	0.225		2.313
Rmeas	0.241	0.063	2.491
Rpim	0.066	0.017	0.697
Number of reflections	36404	2002	1792
<I/σ(I)>	8.3	36.2	0.7
Completeness [%]	100.0	100	99.7
Redundancy	13.4	12.7	12.6
CC(1/2)	0.997		0.498

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