8ALJ

IPNS H270E variant in complex with Fe and ACV after 3 hours 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	2022-05-25
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	41.135, 74.490, 101.150
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.980 - 1.680
R-factor	0.1827
Rwork	0.180
R-free	0.22970
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]	59.980	60.000	1.710
High resolution limit [Å]	1.680	4.560	1.680
Rmeas	0.277	0.079	2.936
Rpim	0.075	0.021	0.791
Number of reflections	36274	1995	1788
<I/σ(I)>	7.6	34.2	0.6
Completeness [%]	100.0	100	100
Redundancy	13.4	13.1	13.7
CC(1/2)	0.996		0.476

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	8.3	298	1.7 M Li2SO4, 0.1 M Tris pH8.3