4MGP

Structure of racemic Ala-(8,13,18) Magainin 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-23
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9786
Spacegroup name	I -4 2 d
Unit cell lengths	53.380, 53.459, 29.750
Unit cell angles	89.97, 90.07, 89.98

Refinement procedure

Resolution	26.690 - 1.750
R-factor	0.1983
Rwork	0.197
R-free	0.23280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2mag
RMSD bond length	0.023
RMSD bond angle	2.430
Data reduction software	XPREP (2008/2 for Windows)
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	26.720	26.720	1.790
High resolution limit [Å]	1.750	5.110	1.750
Rmerge	0.092	0.091	0.374
Number of reflections	2247	114	74
<I/σ(I)>	32.17	37.11	3.9
Completeness [%]	95.4	97.4	64.3
Redundancy	22.4	20.76	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	298	Precipitant solution contained 0.1 M sodium citrate tribasic, pH 5.6, and 35% v/v tert-butanol. No additional cryoprotectant was necessary for vitrification of crystals in LN2, VAPOR DIFFUSION, HANGING DROP, temperature 298K