1OOQ

Nitroreductase from e-coli in complex with the inhibitor dicoumarol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	97
Detector technology	CCD
Collection date	2001-02-01
Detector	MARRESEARCH
Wavelength(s)	0.93
Spacegroup name	P 41 21 2
Unit cell lengths	57.671, 57.671, 266.718
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 * - 2.000
R-factor	0.225
Rwork	0.225
R-free	0.27000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ds7
RMSD bond length	0.012
RMSD bond angle	24.600 *
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	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.048	0.097
Total number of observations	31904 *
Number of reflections	22217
<I/σ(I)>	21	12
Completeness [%]	70.0 *	82.7 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	4 *	PEG 4000 (25%-29%), 0.1 mM sodium acetate , pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG4000	25-29 (%)
2	1	reservoir	sodium acetate	0.1 (mM)	pH4.6