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

実験手法	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
格子定数 [Å]	56.970, 56.970, 265.650
格子定数 [度]	90.00, 90.00, 90.00

精密化法

残基	19.920 - 2.500
R因子	0.204
Rwork	0.204
R-free	0.28900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ds7
結合長の平均二乗偏差(RMSD) [Å]	0.011
結合角の平均二乗偏差(RMSD) [度]	1.200
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS (1.0)

Quality characteristics

	Overall	Outer shell
分解能 [Å] (低)	20.000
分解能 [Å] (高)	2.500	2.500
Rmerge_l_obs	0.085	0.369
独立反射数	15515
<I/σ(I)>	10	1
完全性 [%]	96.2	89

結晶化条件

結晶ID	方法	pH	温度	溶液条件
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