4D9Y

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-13
Detector	PILATUS 2M
Wavelength(s)	1.000
Spacegroup name	P 32 2 1
Unit cell lengths	30.231, 30.231, 119.247
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.100
Rwork	0.220
R-free	0.31400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3np6
RMSD bond length	0.006
RMSD bond angle	0.026
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	SHELX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.230
High resolution limit [Å]	2.100	6.230	2.100
Rmerge	0.089	0.083	0.226
Number of reflections	4087
<I/σ(I)>	13.39	17.57	5.34
Completeness [%]	99.0	97.9	97.8

Crystallization Conditions

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