3MBS

Crystal structure of 8mer PNA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Wavelength(s)	0.8266
Spacegroup name	P 1
Unit cell lengths	18.870, 28.920, 54.970
Unit cell angles	88.10, 85.75, 79.56

Refinement procedure

Resolution	18.510 - 1.270
R-factor	0.179
Rwork	0.179
R-free	0.22000
Structure solution method	AB INITIO PHASING
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SHELXS
Refinement software	SHELXL-97

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.270
Rmerge	0.060
Number of reflections	25324
<I/σ(I)>	21.2
Completeness [%]	91.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.2		40% ethylenglycol 0.1 M Na/K/phosphate, pH 6.2, VAPOR DIFFUSION, temperature RTK
1	VAPOR DIFFUSION	6.2		40% ethylenglycol 0.1 M Na/K/phosphate, pH 6.2, VAPOR DIFFUSION, temperature RTK
1	VAPOR DIFFUSION	6.2		40% ethylenglycol 0.1 M Na/K/phosphate, pH 6.2, VAPOR DIFFUSION, temperature RTK