7RMR

Crystal structure of [I11L]cycloviolacin O2

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	2020-08-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95372
Spacegroup name	P 1 21 1
Unit cell lengths	27.095, 24.757, 30.244
Unit cell angles	90.00, 115.24, 90.00

Refinement procedure

Resolution	24.510 - 1.040
R-factor	0.18
Rwork	0.178
R-free	0.19730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2knm
RMSD bond length	0.014
RMSD bond angle	1.596
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]	24.510	1.077
High resolution limit [Å]	1.040	1.040
Rmerge	0.040
Number of reflections	17453	1715
<I/σ(I)>	6.47
Completeness [%]	99.0
Redundancy	1.9
CC(1/2)	0.998	0.912

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M sodium thiocyanate, 23% (w/v) PEG3350