5N9I

STRUCTURE OF 206-GVVTSE-211, THE STERIC ZIPPER THAT SUPPORTS THE SELF-ASSOCIATION OF P. STUARTII OMP-PST1 INTO DIMERS OF TRIMERS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-11-18
Detector	MARRESEARCH
Wavelength(s)	0.873
Spacegroup name	P 1
Unit cell lengths	4.800, 16.910, 45.450
Unit cell angles	90.05, 90.01, 90.05

Refinement procedure

Resolution	45.450 - 1.910
R-factor	0.15705
Rwork	0.147
R-free	0.20590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	a canonical beta-sheet
RMSD bond length	0.018
RMSD bond angle	2.229
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.979
High resolution limit [Å]	1.910	1.910
Rmerge	0.120	0.188
Rmeas	0.162	0.254
Rpim	0.109	0.169
Number of reflections	1076	122
<I/σ(I)>	4.9	3.24
Completeness [%]	96.7	100
Redundancy	2.2	2.2
CC(1/2)	0.991	0.973

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4	293	2.5 M AMONIUM SULFATE, 0.1 M ACID CITRIC PH4