8BBB

IPNS H270A variant in complex with ACV exposed to O2

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)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	41.300, 74.250, 101.010
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.760 - 1.570
R-factor	0.1798
Rwork	0.178
R-free	0.20530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6zae
Data reduction software	DIALS
Data scaling software	Aimless (0.7.9)
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.760	41.760	1.610
High resolution limit [Å]	1.570	7.020	1.570
Rmerge	0.217	0.047	3.415
Rmeas	0.226	0.049	3.564
Rpim	0.062	0.014	1.008
Total number of observations	588792
Number of reflections	44249	588	3213
<I/σ(I)>	8		0.7
Completeness [%]	100.0	99.8	99.6
Redundancy	13.3	11.9	12.2
CC(1/2)	0.998	0.999	0.512

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