5EMG

Crystal structures of PNA p(GCTGCTGC)2 duplex containing T-T mismatches

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-02-02
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	28.771, 42.896, 64.253
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.060
R-factor	0.16437
Rwork	0.163
R-free	0.19328
Structure solution method	AB INITIO PHASING
RMSD bond length	0.020
RMSD bond angle	2.789
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHELXD
Refinement software	REFMAC (5.8.0124)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.080
High resolution limit [Å]	1.060	1.060
Rmerge		0.600
Number of reflections	36759
<I/σ(I)>	23.9	2.2
Completeness [%]	99.8	99.7
Redundancy	4.5	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	292	6mM MgCl2, HEPES and 2.4 M lithium chloride