8A4G

IPNS H270E variant in complex with Cd and ACV

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	2022-05-19
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	41.080, 74.070, 101.270
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.800 - 1.970
R-factor	0.2187
Rwork	0.217
R-free	0.25390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7zoe
Data reduction software	DIALS
Data scaling software	Aimless (0.7.8)
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.800	41.800	2.020
High resolution limit [Å]	1.970	8.810	1.970
Rmerge	0.277	0.063	2.581
Rmeas	0.289	0.066	2.693
Rpim	0.080	0.019	0.759
Total number of observations	289108	3371	19313
Number of reflections	22498	315	1602
<I/σ(I)>	7.2	25.5	1
Completeness [%]	99.8	99.6	99.3
Redundancy	12.9	10.7	12.1
CC(1/2)	0.996	0.999	0.419

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	8.5	298	1.7 M Li2SO4, 0.1 M Tris pH 8.3