8BBD

IPNS H270Q variant in complex with ACV after 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)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	41.070, 74.440, 100.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.730 - 1.810
R-factor	0.2346
Rwork	0.233
R-free	0.25700
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]	41.730	41.730	1.860
High resolution limit [Å]	1.810	8.090	1.810
Rmerge	0.256	0.058	2.216
Rmeas	0.268	0.060	2.324
Rpim	0.079	0.017	0.685
Total number of observations	332734	4448	21653
Number of reflections	28255	396	2019
<I/σ(I)>	8.3	29.1	1.1
Completeness [%]	97.4	99.6	96.3
Redundancy	11.8	11.2	10.7
CC(1/2)	0.991	0.998	0.434

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