2OMQ

VEALYL peptide derived from human insulin chain B, residues 12-17

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID13
Synchrotron site	ESRF
Beamline	ID13
Temperature [K]	100
Detector technology	CCD
Collection date	2005-07-16
Detector	MAR CCD 165 mm
Spacegroup name	P 1
Unit cell lengths	18.425, 9.613, 21.975
Unit cell angles	90.88, 96.12, 100.93

Refinement procedure

Resolution	21.840 - 2.000
R-factor	0.205
Rwork	0.201
R-free	0.26500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	polyalanine beta strands with ideal geometry
RMSD bond length	0.009
RMSD bond angle	2.271
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	90.000	90.000	1.830
High resolution limit [Å]	1.700	2.910	1.700
Rmerge	0.172	0.111	0.413
Number of reflections	820
<I/σ(I)>	3.9
Completeness [%]	93.0	95.3	91.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	2.5	310	2mM peptide in 100 mM NaCl and 50 mM phosphate. Crystals can be more easily reproduced by dissolving peptide to 2 mM in water at room temperature, pH 2.5, VAPOR DIFFUSION, HANGING DROP, temperature 310K