3CO3

X-Ray Crystal Structure of a Monofunctional Platinum-DNA Adduct, cis-{Pt(NH3)2(pyridine)}2+ Bound to Deoxyguanosine in a Dodecamer Duplex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	CCD
Collection date	2007-04-04
Detector	ADSC QUANTUM 315
Wavelength(s)	1.072
Spacegroup name	C 2 2 21
Unit cell lengths	46.440, 66.010, 56.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.440 - 2.160
R-factor	0.227
Rwork	0.225
R-free	0.25400
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	1.435
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHARP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.250
High resolution limit [Å]	2.170	4.670	2.170
Rmerge	0.107	0.106	0.556
Number of reflections	4765
<I/σ(I)>	18.1
Completeness [%]	96.0	92.1	76
Redundancy	6.9	6.3	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	120 mM Mg(acetate), 50 mM Na cacodylate, 1 mM spermine, 28% w/v PEG4000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.0K
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	120 mM Mg(acetate), 50 mM Na cacodylate, 1 mM spermine, 28% w/v PEG4000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.0K

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	Mg(acetate)
10	1	2	H2O
2	1	1	Na cacodylate
3	1	1	spermine
4	1	1	PEG4000
5	1	1	H2O
6	1	2	Mg(acetate)
7	1	2	Na cacodylate
8	1	2	spermine
9	1	2	PEG4000