3PA0

Crystal Structure of Chiral Gamma-PNA with Complementary DNA Strand: Insight Into the Stability and Specificity of Recognition an Conformational Preorganization

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	93
Detector technology	CCD
Collection date	2007-12-07
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.27196
Spacegroup name	P 21 21 21
Unit cell lengths	48.190, 52.570, 61.150
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.600
R-factor	0.2022
Rwork	0.201
R-free	0.22870
Structure solution method	AB INITIO
RMSD bond length	0.010
RMSD bond angle	0.029
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	SHELX
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.720	1.660
High resolution limit [Å]	1.600	1.600
Rmerge	0.068	0.440
Number of reflections	19186
<I/σ(I)>		2.1
Completeness [%]	91.2	64
Redundancy	6.5	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	295	sample of 5mg/mL at 50 mM Tris pH7.5, 0.1 mM ZnSO4; well solution 20% w/v PEG-8000, 0.1 M Tris pH 8.5 and 0.2 M MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 295K
1	VAPOR DIFFUSION, HANGING DROP	8.5	295	sample of 5mg/mL at 50 mM Tris pH7.5, 0.1 mM ZnSO4; well solution 20% w/v PEG-8000, 0.1 M Tris pH 8.5 and 0.2 M MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 295K