4D9X

The crystal structure of Coptisine 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	2010-08-09
Detector	OXFORD
Wavelength(s)	1.542
Spacegroup name	P 32 2 1
Unit cell lengths	30.282, 30.282, 118.330
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.440
R-factor	0.2659
Rwork	0.261
R-free	0.30740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3np6
RMSD bond length	0.008
RMSD bond angle	1.955
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]	30.000	30.000	2.590
High resolution limit [Å]	2.440	7.090	2.440
Rmerge	0.108	0.067	0.611
Number of reflections	2642	136	404
<I/σ(I)>	17.48	28.82	4.01
Completeness [%]	99.5	99.3	97.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	296	MPD, MgCl2, KCl, spermine, pH 6.0, VAPOR DIFFUSION, temperature 296K