3LPV

X-ray crystal structure of duplex DNA containing a cisplatin 1,2-d(GpG) intrastrand cross-link

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-05-30
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.979
Spacegroup name	P 1
Unit cell lengths	31.303, 35.425, 45.128
Unit cell angles	80.06, 84.09, 81.77

Refinement procedure

Resolution	44.310 - 1.770
R-factor	0.17342
Rwork	0.172
R-free	0.19788
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1aio
RMSD bond length	0.011
RMSD bond angle	1.883
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.830
High resolution limit [Å]	1.770	3.810	1.770
Rmerge	0.092	0.090	0.389
Number of reflections	17639
<I/σ(I)>	15.6
Completeness [%]	96.0	96.5	85.2
Redundancy	2.9	2.9	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	120 mM Magnesium Acetate, 50 mM Sodium Cacodylate pH 6.5, 28% w/v PEG-4000, 1 mM spermine, VAPOR DIFFUSION, HANGING DROP, temperature 277K