9FUL

Crystal structure of SNAr1.3 in complex with iodide

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	2024-04-27
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 31 2 1
Unit cell lengths	70.506, 70.506, 119.356
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	54.360 - 1.880
R-factor	0.209
Rwork	0.207
R-free	0.22970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.887
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.090	1.910
High resolution limit [Å]	1.880	1.880
Number of reflections	28636	1424
<I/σ(I)>	14.5
Completeness [%]	100.0
Redundancy	20.1
CC(1/2)	1.000	0.300

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2 M sodium citrate tribasic dihydrate, 20% PEG 3350