3NX5

The crystal structure of Sanguinarine bound to DNA d(CGTACG)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2010-02-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9763
Spacegroup name	P 32 2 1
Unit cell lengths	29.992, 29.992, 119.069
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.690 - 2.310
R-factor	0.2552
Rwork	0.252
R-free	0.28330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3np6
RMSD bond length	0.010
RMSD bond angle	2.403
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]	39.690	39.690	2.430
High resolution limit [Å]	2.290	6.790	2.290
Rmerge	0.051	0.040	0.112
Rmeas		0.046	0.133
Number of reflections	3006	112	400
<I/σ(I)>	20.99	25.2	6.5
Completeness [%]	96.3	75.7	85.1
Redundancy	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	296	MPD, MgCl2, NaCl, pH 6.5, vapor diffusion, temperature 296K