7RIJ

[I11G]hyen D

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-07
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.976255
Spacegroup name	P 1
Unit cell lengths	22.655, 23.850, 24.246
Unit cell angles	65.58, 66.17, 76.03

Refinement procedure

Resolution	21.630 - 1.300
R-factor	0.1479
Rwork	0.146
R-free	0.16210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7rii
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	21.630	1.320
High resolution limit [Å]	1.300	1.300
Rmerge	0.029	0.047
Rmeas	0.042
Rpim	0.029
Number of reflections	9744	453
<I/σ(I)>	17.04
Completeness [%]	93.8
Redundancy	1.8
CC(1/2)	0.998	0.995

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20 %w/v PEG 3350 (Polymer) 0.2 M Ca(OAc)2 (Salt)