9W3X

Crystal structure of INF2 DID

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-07-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96183
Spacegroup name	H 3 2
Unit cell lengths	84.350, 84.350, 242.660
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.180 - 2.390
R-factor	0.2239
Rwork	0.219
R-free	0.26980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.999
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.180	2.450
High resolution limit [Å]	2.390	2.390
Rmerge	0.135	1.918
Rmeas	0.139	1.981
Rpim	0.032	0.487
Total number of observations	251265	15551
Number of reflections	13552	979
<I/σ(I)>	13.6	1.7
Completeness [%]	99.9
Redundancy	18.5	15.9
CC(1/2)	0.998	0.708

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.05 M Ammonium sulfate, 0.05 M BIS-TRIS pH 6.5, 30% v/v Pentaerythritol ethoxylate (15/4 EO/OH)