6F3C

The cytotoxic [Pt(H2bapbpy)] platinum complex interacting with the CGTACG hexamer

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97264
Spacegroup name	P 32 2 1
Unit cell lengths	30.090, 30.090, 116.990
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.000 - 2.300
R-factor	0.261
Rwork	0.257
R-free	0.29230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3np6
RMSD bond length	0.020
RMSD bond angle	1.781
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.000	39.000	2.430
High resolution limit [Å]	2.290	6.790	2.290
Rmerge	0.164	0.113	1.527
Rmeas	0.170	0.119	1.579
Number of reflections	3083	145	469
<I/σ(I)>	10.35	23.85	1.09
Completeness [%]	99.6	98	98.5
Redundancy	16.101	12.034	14.985
CC(1/2)	0.993	0.989	0.326

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	296	Strontium chloride, Magnesium chloride, Sodium Cacodylate, MPD, spermine chloride