3NP6

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	OXFORD DIFFRACTION ENHANCE ULTRA
Temperature [K]	100
Detector technology	CCD
Collection date	2010-01-22
Detector	OXFORD ONYX CCD
Wavelength(s)	1.542
Spacegroup name	P 32 2 1
Unit cell lengths	30.370, 30.370, 118.260
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.420 - 2.300
R-factor	0.2387
Rwork	0.236
R-free	0.30140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1xcs
RMSD bond length	0.007
RMSD bond angle	1.842
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]	39.420	39.420	2.400
High resolution limit [Å]	2.300	15.000	2.300
Rmerge	0.076	0.030	0.558
Rmeas		0.031	0.584
Number of reflections	3159	19	653
<I/σ(I)>	29.04	61	4.8
Completeness [%]	100.0	100	99.8

Crystallization Conditions

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