8BSV

IPNS H270D variant in complex with Fe and ACV under anaerobic conditions

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-10-19
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9227
Spacegroup name	P 21 21 21
Unit cell lengths	40.589, 74.193, 100.833
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.650 - 1.530
R-factor	0.2154
Rwork	0.213
R-free	0.25480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6zae
RMSD bond length	0.007
RMSD bond angle	0.824
Data reduction software	xia2
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.650	1.560
High resolution limit [Å]	1.530	1.530
Rmerge	0.222	3.234
Rmeas	0.230	3.360
Rpim	0.062	0.903
Number of reflections	46843	2299
<I/σ(I)>	7	0.4
Completeness [%]	100.0	99.5
Redundancy	13.5	13.5
CC(1/2)	0.998	0.494

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