1F3E

A NEW TARGET FOR SHIGELLOSIS: RATIONAL DESIGN AND CRYSTALLOGRAPHIC STUDIES OF INHIBITORS OF TRNA-GUANINE TRANSGLYCOSYLASE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1999-09-01
Detector	RIGAKU RAXIS IV
Spacegroup name	C 1 2 1
Unit cell lengths	90.670, 64.940, 71.050
Unit cell angles	90.00, 96.61, 90.00

Refinement procedure

Resolution	35.500 - 1.850
R-factor	0.195 *
Rwork	0.195
R-free	0.23800
RMSD bond length	0.006
RMSD bond angle	1.431
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.500	35.500
High resolution limit [Å]	1.850	1.850
Rmerge	0.060 *	0.336 *
Total number of observations	322171 *
Number of reflections	35090 *
Completeness [%]	96.3 *	93.4 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5 *	25 *	Romier, C., (1996) Proteins Struct. Funct. Genet., 24, 516. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	HEPES	10 (mM)
2	1	drop		2 (M)
3	1	drop	dithiothreitol	1 (mM)
4	1	drop	protein	12 (mg/ml)
5	1	reservoir	Tris-HCl	100 (mM)
6	1	reservoir	PEG8000	13 (%)
7	1	reservoir	dithiothreitol	1 (mM)