1HQ0

CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF E.COLI CYTOTOXIC NECROTIZING FACTOR TYPE 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2000-03-28
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54180
Spacegroup name	P 65
Unit cell lengths	55.000, 55.000, 176.200
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 1.830
R-factor	0.191 *
Rwork	0.191
R-free	0.21400
Structure solution method	MAD
RMSD bond length	0.005
RMSD bond angle	1.200
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.810
High resolution limit [Å]	1.760	1.760
Rmerge	0.056	0.757
Number of reflections	26431
<I/σ(I)>	36.7	2.6
Completeness [%]	99.9	99.5
Redundancy	8.7	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	8 *	37 *	Sodium phosphate, potassium phosphate, 1,4-butanediol, HEPES, DTT, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 310K
1	Vapor diffusion *	8 *	37 *	Sodium phosphate, potassium phosphate, 1,4-butanediol, HEPES, DTT, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 310K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	sodium phosphate	0.65 (M)
2	1	reservoir	potassium phosphate	0.65 (M)
3	1	reservoir	HEPES	100 (mM)
4	1	reservoir	1,4-butanediol	5 (%(v/v))
5	1	reservoir	dithiothreitol	2 (mM)
6	1	drop		150 (mM)
7	1	drop	Tris	20 (mM)
8	1	drop	dithiothreitol	2 (mM)
9	1	drop	protein	15 (mg/ml)