482D

RELEASE OF THE CYANO MOIETY IN THE CRYSTAL STRUCTURE OF N-CYANOMETHYL-N-(2-METHOXYETHYL)-DAUNOMYCIN COMPLEXED WITH D(CGATCG)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR571
Temperature [K]	277
Detector technology	IMAGE PLATE
Collection date	1999-06-15
Detector	MARRESEARCH
Spacegroup name	P 41 21 2
Unit cell lengths	28.160, 28.160, 53.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	12.600 - 1.540
R-factor	0.23
Rwork	0.230
R-free	0.28000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	SEE REMARK 1 REFERENCE 2
RMSD bond length	0.009
RMSD bond angle	0.601 *
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	AMoRE
Refinement software	X-PLOR

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	12.600	1.570
High resolution limit [Å]	1.540	1.540
Rmerge	0.046	0.158
Number of reflections	3327
<I/σ(I)>	9.6	3.9
Completeness [%]	95.5	92.3
Redundancy	3.9	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5 *	4 *	CRYSTALS WERE OBTAINED FROM A SOLUTION THAT CONTAINED MPD, LICL, MGCL2, SODIUM CACODYLATE, COBALT HEXAMINE, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	MPD
2	1	1	LICL
3	1	1	MGCL2
4	1	1	SODIUM CACODYLATE
5	1	1	[CO(NH3)6]CL3
6	1	2	MPD

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	d(CGATCG)	2.2 (mM)
2	1	drop	drug	3.3 (mM)
3	1	drop	dimethylsulfoxide	23 (%)
4	1	drop	sodium cacodylate	73 (mM)
5	1	drop		40 (mM)
6	1	drop		20 (mM)
7	1	drop	cobalt hexamine	20 (mM)
8	1	drop	MPD	10 (%(v/v))
9	1	reservoir	MPD	35 (%(v/v))