7RMS

Crystal structure of [I11G]cycloviolacin O2

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	2021-03-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.96410
Spacegroup name	P 1 21 1
Unit cell lengths	27.291, 25.108, 29.927
Unit cell angles	90.00, 115.72, 90.00

Refinement procedure

Resolution	24.110 - 1.100
R-factor	0.1557
Rwork	0.153
R-free	0.17750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2knm
RMSD bond length	0.018
RMSD bond angle	1.774
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]	26.960	1.139
High resolution limit [Å]	1.100	1.100
Rmerge	0.016
Number of reflections	14958	1474
<I/σ(I)>	9.76
Completeness [%]	99.6
Redundancy	2
CC(1/2)	0.999	0.996

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M sodium thiocyanate, 27% (w/v) PEG3350