5W4J

X-ray crystallographic structure of a beta-hairpin peptide mimic. (ORN)KLV(MEA)FAE(ORN)AIIGLMV.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	133
Detector technology	CCD
Collection date	2017-02-02
Detector	RIGAKU SATURN 92
Wavelength(s)	1.54
Spacegroup name	P 2 21 2
Unit cell lengths	30.590, 46.939, 64.302
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.150 - 2.080
R-factor	0.2007
Rwork	0.196
R-free	0.24310
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	1.180
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.150	2.154
High resolution limit [Å]	2.080	2.080
Rmerge	0.007	0.020
Number of reflections	5952	581
<I/σ(I)>	71.11	28.06
Completeness [%]	99.8	100
Redundancy	17.4	12.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	296.15	0.05 M HEPES buffer (pH 7.5), 0.2 M KCl, 37% Pentaerythritol propoxylate (5/4 PO/OH)