3MBU

Structure of a bipyridine-modified PNA duplex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Wavelength(s)	0.8
Spacegroup name	P 1 2 1
Unit cell lengths	38.200, 25.730, 53.050
Unit cell angles	90.00, 105.33, 90.00

Refinement procedure

Resolution	26.730 - 1.050
R-factor	0.127
Rwork	0.127
R-free	0.16900
Structure solution method	AB INITIO PHASING
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SHELXD
Refinement software	SHELXL-97

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.050
Number of reflections	34896

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.5	295	40% propanediol 0.2 M NaCl 0.1 M citrate pH 5.5, VAPOR DIFFUSION, temperature 295K
1	VAPOR DIFFUSION	5.5	295	40% propanediol 0.2 M NaCl 0.1 M citrate pH 5.5, VAPOR DIFFUSION, temperature 295K