5JQF

Crystal structure of the lasso peptide Sphingopyxin I (SpI)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-04-15
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.82656
Spacegroup name	P 65
Unit cell lengths	39.240, 39.240, 31.410
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.980 - 0.850
R-factor	0.1304
Rwork	0.129
R-free	0.15300
Structure solution method	AB INITIO PHASING
RMSD bond length	0.013
RMSD bond angle	1.813
Data reduction software	XDS (Oct 15, 2015)
Data scaling software	XSCALE (Oct 15, 2015)
Phasing software	Sir2014 (Sir2014)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		0.900
High resolution limit [Å]	0.850	2.540	0.850
Rmerge	0.067	0.052	0.689
Number of reflections	24225
<I/σ(I)>	12.01	27.04	2.2
Completeness [%]	99.8	98.5	99.6
Redundancy	5
CC(1/2)	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	0.2 M K2SO4, 20%(w/v) PEG 400