8BBC

IPNS H270A 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)	0.97628
Spacegroup name	P 21 21 21
Unit cell lengths	40.930, 73.730, 100.830
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.620 - 1.710
R-factor	0.1848
Rwork	0.183
R-free	0.22680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6zae
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.620	41.620	1.750
High resolution limit [Å]	1.710	7.650	1.710
Rmerge	0.210	0.062	2.767
Rmeas	0.219	0.065	2.869
Rpim	0.059	0.019	0.754
Total number of observations	454378
Number of reflections	33572	457	2425
<I/σ(I)>	9.4		1.2
Completeness [%]	99.5	99.7	98.8
Redundancy	13.5	11.3	14.1
CC(1/2)	0.998	0.997	0.493

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