4ONK

[Leu-5]-Enkephalin mutant - YVVFL

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2013-08-08
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9791
Spacegroup name	P 1
Unit cell lengths	9.613, 13.827, 14.835
Unit cell angles	90.61, 103.12, 108.30

Refinement procedure

Resolution	9.278 - 1.900
R-factor	0.1549
Rwork	0.151
R-free	0.19940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	ideal beta strand with sequence AVVAA
RMSD bond length	0.006
RMSD bond angle	0.842
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.5.2)
Refinement software	PHENIX (dev_1457)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	100.000	100.000	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmerge	0.151	0.123	0.153
Number of reflections	537
<I/σ(I)>	10.7
Completeness [%]	96.9	94.7	90.9
Redundancy	3.8	4.6	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	reservoir contained 25% PEG 3350, 0.2M Potassium Thiocyanate, vapor diffusion, hanging drop, temperature 298K