3NJW

First High Resolution Crystal Structure of a Lasso Peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	CCD
Collection date	2006-10-25
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	19.465, 21.432, 29.523
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.940 - 0.860
R-factor	0.0938
Structure solution method	AB INITIO
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	SHELXD
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	8.940	0.900
High resolution limit [Å]	0.860	0.860
Rmerge	0.076	0.410
Number of reflections	19602
<I/σ(I)>	16	2.1
Completeness [%]	98.7	87.2
Redundancy	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	BI-32169 peptide in 50% DMSO/water mixture equilibrated against 20-50% MPD, 0.1-0.5M sodium phosphate or ammonium sulphate, 0.1M Tris HCl, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K