1LX6

Crystal Structure of E. Coli Enoyl Reductase-NAD+ with a Bound Benzamide Inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12C
Synchrotron site	NSLS
Beamline	X12C
Temperature [K]	100
Detector technology	CCD
Collection date	1999-02-11
Detector	BRANDEIS
Wavelength(s)	1
Spacegroup name	P 61 2 2
Unit cell lengths	79.440, 79.440, 327.080
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	7.000 * - 2.400
Rwork	0.188
R-free	0.25100 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB 1C14
RMSD bond length	0.012
RMSD bond angle	1.900 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	X-PLOR

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.440
High resolution limit [Å]	2.400	2.400
Rmerge	0.057	0.198
Total number of observations	66826 *
Number of reflections	22357 *
<I/σ(I)>	18.5	2.8
Completeness [%]	90.6 *	82.8 *
Redundancy	3.0 *	1.58

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	Qiu, X., (1999) Protein Sci., 8, 2529. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	reservoir	HEPES	0.1 (M)	pH7.5
3	1	reservoir	ammonium sulfate	2 (M)
4	1	reservoir	PEG400	5 (%)
5	1	reservoir	ammonium sulfate	20 (%)