7RII

[I11L]hyen D crystal structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-08-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95372
Spacegroup name	P -1
Unit cell lengths	18.755, 21.153, 26.296
Unit cell angles	87.25, 82.94, 89.13

Refinement procedure

Resolution	21.130 - 1.220
R-factor	0.2065
Rwork	0.205
R-free	0.22330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2knm
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]	21.130	1.264
High resolution limit [Å]	1.220	1.220
Rmerge	0.129
Number of reflections	11130	1091
<I/σ(I)>	5.09
Completeness [%]	93.3
Redundancy	3.4
CC(1/2)	0.989	0.889

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20% PEG 3350