1OO5

Studies on the Nitroreductase Prodrug-Activating System. Crystal Structures of the Enzyme Active Form and Complexes with the Inhibitor Dicoumarol and Dinitrobenzamide Prodrugs

Refinement Statistics

Experimental method:X-RAY DIFFRACTION (2.5 Å)

Cell axes56.97056.970265.650
Cell angles90.0090.0090.00
SpacegroupP 41 21 2
Resolution limits19.92 - 2.50
the highest resolution shell value2.660 - 2.500
R-factor0.204
R-work0.20400
the highest resolution shell value0.225
R-free0.28900
the highest resolution shell value0.292
RMSD bond length0.011
RMSD bond angle1.200

Data Collection Statistics

Resolution limits20.00 - 2.50
the highest resolution shell value -
Number of reflections15515
Rmerge_l_obs0.085
the highest resolution shell value0.369
Completeness96.2
I/sigma(I)0

Crystallization Conditions

crystal IDmethodpHpH rangetemperatureunit
1VAPOR DIFFUSION, HANGING DROP4.6277

Crystallization Reagents

IDcrystal IDsolution IDreagent nameconcentrationdetails
Crystallization Reagents in Literatures*
IDcrystal IDsolutionreagent nameconcentration (unit)details
Annotated Information is extracted from Literature Info*