4HQI

Structure of O6-Benzyl-2'-deoxyguanosine opposite perimidinone-derived synthetic nucleoside in DNA duplex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2009-07-17
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.60499
Spacegroup name	P 21 21 21
Unit cell lengths	26.384, 36.774, 77.653
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.670 - 1.700
R-factor	0.26227
Rwork	0.259
R-free	0.29823
Structure solution method	SAD
RMSD bond length	0.011
RMSD bond angle	1.652
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.044	0.228
Number of reflections	8236
<I/σ(I)>	52.33	5.65
Completeness [%]	93.4
Redundancy	6.4	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	20 mM sodium cacodylate (pH 7.0), 6 mM spermine tetra-HCl, 20 mM LiCl, 40 mM SrCl2 and 5% v/v 2-Methyl-2,4-pentanediol (MPD), VAPOR DIFFUSION, HANGING DROP, temperature 291K
2	VAPOR DIFFUSION, HANGING DROP	7	291	20 mM sodium cacodylate (pH 7.0), 6 mM spermine tetra-HCl, 40 mM KCl, 10 mM BaCl2 and 5% v/v 2-Methyl-2,4-pentanediol (MPD), VAPOR DIFFUSION, HANGING DROP, temperature 291K