1D0H

THE HC FRAGMENT OF TETANUS TOXIN COMPLEXED WITH N-ACETYL-GALACTOSAMINE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX9.6
Synchrotron site	SRS
Beamline	PX9.6
Temperature [K]	100
Detector technology	CCD
Collection date	1998-09-16
Detector	ADSC QUANTUM 4
Spacegroup name	P 21 21 21
Unit cell lengths	67.076, 70.882, 122.238
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.100
R-factor	0.204 *
Rwork	0.204
R-free	0.27000
Structure solution method	PHASES FROM ISOMORPHOUS STRUCTURE, THE HC-LACTOSE COMPLEX
RMSD bond length	0.010
RMSD bond angle	0.031
Data scaling software	CCP4 ((SCALA))
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.190
High resolution limit [Å]	2.100	2.100
Rmerge	0.136	0.665
Total number of observations	238621 *
Number of reflections	34754
<I/σ(I)>	4.6
Completeness [%]	99.9	99.8
Redundancy	6.6	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	7		pH 7.00

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	3 (mg/ml)
2	1	drop	imidazole	20 (mM)
3	1	drop		100 (mM)
4	1	reservoir	ammonium sulfate	200 (mM)
5	1	reservoir	PEG4000	40 (%(w/v))
6	1	reservoir	MPD	1 (%(v/v))