1DFG

X-RAY STRUCTURE OF ESCHERICHIA COLI ENOYL REDUCTASE WITH BOUND NAD AND BENZO-DIAZABORINE

Experimental procedure

Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX9.6
Synchrotron site	SRS
Beamline	PX9.6
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1995-12-21
Detector	MARRESEARCH
Spacegroup name	P 61 2 2
Unit cell lengths	80.600, 80.600, 325.300
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	10.000 - 2.500
Rwork	0.173
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	E. COLI ENR
RMSD bond length	0.014
RMSD bond angle	16.463 *
Data reduction software	MOSFLM
Data scaling software	Agrovata
Phasing software	CCP4
Refinement software	TNT

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.700	2.610
High resolution limit [Å]	2.540	2.540
Rmerge	0.057	0.097
Total number of observations	45376 *
Number of reflections	20393
<I/σ(I)>	9.7	7.2
Completeness [%]	95.2	63.6
Redundancy	2.2	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6.5 *		15% PEG 400, PH5.0 100MM ACETATE, 5MM NAD, 5MM 1,2-DIHYDRO-1-HYDROXY-2- (4-METHYLSULPHONYL)BENZO[E][1,2,3]DIAZABORINE

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	12 (mg/ml)
2	1	drop	HEPES	30 (mM)
3	1	reservoir	ammonium sulfate	66 (%sat)
4	1	reservoir	Tris-HCl	100 (mM)