482D

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

Refinement Statistics

Experimental method:X-RAY DIFFRACTION (1.54 Å)

Cell axes28.16028.16053.400
Cell angles90.0090.0090.00
SpacegroupP 41 21 2
Resolution limits12.60 - 1.54
the highest resolution shell value1.580 - 1.540
R-factor0.23
R-work0.23000
the highest resolution shell value0.230
R-free0.28000
the highest resolution shell value0.430
RMSD bond length0.009
RMSD bond angle1.386 (0.601*)

Data Collection Statistics

Resolution limits12.60 - 1.54
the highest resolution shell value -
Number of reflections3327
Rmerge_l_obs0.046
the highest resolution shell value0.158
Completeness95.5
the highest resolution shell value92.3*
Redundancy3.9
the highest resolution shell value3.8
I/sigma(I)0

Crystallization Conditions

crystal IDmethodpHpH rangetemperatureunit
1VAPOR DIFFUSION, HANGING DROP5.5 (6.5*)277 (4*)*

Crystallization Reagents

IDcrystal IDsolution IDreagent nameconcentrationdetails
111MPD
211LICL
311MGCL2
411SODIUM CACODYLATE
511[CO(NH3)6]CL3
612MPD
Crystallization Reagents in Literatures*
IDcrystal IDsolutionreagent nameconcentration (unit)details
11dropd(CGATCG)2.2 (mM)
21dropdrug3.3 (mM)
31dropdimethylsulfoxide23 (%)
41dropsodium cacodylate73 (mM)
51drop40 (mM)
61drop20 (mM)
71dropcobalt hexamine20 (mM)
81dropMPD10 (%(v/v))
91reservoirMPD35 (%(v/v))
Annotated Information is extracted from Literature Info*