8ALI

IPNS H270E variant in complex with Fe and ACV after 30 min 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	2022-04-15
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	41.060, 74.308, 101.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.860 - 1.600
R-factor	0.1945
Rwork	0.193
R-free	0.21510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6zae
Data reduction software	DIALS
Data scaling software	Aimless (0.7.8)
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.860	59.860	1.630
High resolution limit [Å]	1.600	8.760	1.600
Rmerge	0.168	0.040	2.094
Rmeas	0.174	0.042	2.175
Rpim	0.047	0.012	0.584
Total number of observations	554545
Number of reflections	41690	319	2041
<I/σ(I)>	9.5		1.2
Completeness [%]	100.0	99.9	100
Redundancy	13.3	11.1	13.5
CC(1/2)	0.999	0.999	0.673

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	8.3	298	1.7 M Li2So4, O.1 M Tris pH 8.3