1ICU

THE STRUCTURE OF ESCHERICHIA COLI NITROREDUCTASE COMPLEXED WITH NICOTINIC ACID

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Detector	MARRESEARCH
Wavelength(s)	0.934
Spacegroup name	P 1 21 1
Unit cell lengths	72.010, 57.620, 116.980
Unit cell angles	90.00, 103.66, 90.00

Refinement procedure

Resolution	100.000 - 1.800
R-factor	0.226 *
Rwork	0.226
R-free	0.23800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1icr
RMSD bond length	0.006
RMSD bond angle	1.120
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.910	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.067	0.549
Total number of observations	611309 *
Number of reflections	85582
<I/σ(I)>	8.4	1.3
Completeness [%]	98.9	97
Redundancy	7.1	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	18 *	PEG8K , pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	12 (mg/ml)
2	1	reservoir	PEG4000	10 (%(w/v))
3	1	reservoir	ethylene glycol	25 (%(w/v))
4	1	reservoir	nicotinic acid	15 (mM)
5	1	reservoir	sodium acetate	100 (mM)