8BSY

IPNS H270D variant in complex with Fe and ACV after 30s 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	2022-09-13
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97628
Spacegroup name	P 21 21 21
Unit cell lengths	41.358, 74.432, 101.244
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.860 - 1.400
R-factor	0.1698
Rwork	0.169
R-free	0.19610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6zae
RMSD bond length	0.008
RMSD bond angle	0.969
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.620	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.178	2.066
Rmeas	0.185	2.146
Rpim	0.050	0.575
Total number of observations	827970
Number of reflections	62488	3170
<I/σ(I)>	7.7	1.2
Completeness [%]	100.0
Redundancy	13.3	13.5
CC(1/2)	0.995	0.650

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