8C62

Crystal structure of cisplatin/B-DNA adduct

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-17
Detector	DECTRIS PILATUS3 X 2M
Wavelength(s)	0.8731
Spacegroup name	P 21 21 21
Unit cell lengths	24.725, 41.001, 66.483
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.170 - 2.310
R-factor	0.23488
Rwork	0.231
R-free	0.26644
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	1.730
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0403)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.170	2.350
High resolution limit [Å]	2.310	2.310
Number of reflections	3221	148
<I/σ(I)>	22	2.5
Completeness [%]	99.1	100
Redundancy	12	13.1
CC(1/2)	1.000	0.900

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	MPD 7 % v/v, MgCl2 20 mM, spermine tetrahydrochloride 80 mM, sodium cacodylate 60 mM, pH 6.5. Equilibrated against a reservoir containing MPD 50 % v/v