1C14

CRYSTAL STRUCTURE OF E COLI ENOYL REDUCTASE-NAD+-TRICLOSAN COMPLEX

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS
Synchrotron site	APS
Temperature [K]	100
Detector technology	CCD
Collection date	1998-01-15
Detector	MARRESEARCH
Spacegroup name	P 61 2 2
Unit cell lengths	79.000, 79.000, 328.750
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	7.000 - 2.000
R-factor	0.199
Rwork	0.199
R-free	0.26300
RMSD bond length	0.010
RMSD bond angle	23.200 *
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]	30.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.063	0.265
Total number of observations	112233 *
Number of reflections	21505
<I/σ(I)>	16
Completeness [%]	97.0	93
Redundancy	5.2	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	300	drop consists of equal volume of protein and reservoir solutions *

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)
3	1	reservoir	ammonium sulfate	2 (M)
4	1	reservoir	PEG400	5 (%)