8RI5

Crystal structure of transplatin/B-DNA adduct obtained upon 48 h of soaking

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	25.474, 40.221, 65.676
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.450 - 1.415
Rwork	0.190
R-free	0.22950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	3.199
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.470	1.450
High resolution limit [Å]	1.410	1.410
Number of reflections	12070	490
<I/σ(I)>	30.5	2.5
Completeness [%]	89.9	51.9
Redundancy	10	4.8
CC(1/2)	0.999	0.832

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	7-14% (v/v) 2-methyl-2,4-pentanediol (MPD), 20 mM MgCl2, 80 mM spermine tetrahydrochloride, and 60 mM sodium cacodylate pH 6.5