1OO5

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	97
Detector technology	CCD
Collection date	2001-07-01
Detector	ADSC QUANTUM 4
Wavelength(s)	0.93
Spacegroup name	P 41 21 2
Unit cell lengths	56.970, 56.970, 265.650
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.920 - 2.500
R-factor	0.204
Rwork	0.204
R-free	0.28900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ds7
RMSD bond length	0.011
RMSD bond angle	1.200
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000
High resolution limit [Å]	2.500	2.500
Rmerge	0.085	0.369
Number of reflections	15515
<I/σ(I)>	10	1
Completeness [%]	96.2	89

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	277	PEG 4000 (25%-29%), 0.1 mM sodium acetate, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K