8BSW

IPNS H270Q 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	40.996, 74.135, 100.988
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.730 - 1.580
R-factor	0.2097
Rwork	0.209
R-free	0.22910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6zae
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.780	41.800	1.610
High resolution limit [Å]	1.580	4.290	1.580
Rmeas	0.244	0.058	3.413
Rpim	0.066	0.016	0.930
Number of reflections	43137	2364	2071
<I/σ(I)>	7.5	41.3	0.5
Completeness [%]	100.0	100	98.7
Redundancy	13.4	13.1	13.3
CC(1/2)	0.998		0.487

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