1AF9

TETANUS NEUROTOXIN C FRAGMENT

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	291
Detector technology	AREA DETECTOR
Collection date	1994-08
Detector	SIEMENS
Spacegroup name	P 21 21 21
Unit cell lengths	67.400, 79.700, 91.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 2.700
R-factor	0.161
Rwork	0.161
R-free	0.24500
Structure solution method	MIRAS
RMSD bond length	0.012
RMSD bond angle	27.400 *
Data reduction software	XENGEN
Data scaling software	WEISSMAN'S ((MODIFIED LOCALLY))
Phasing software	PHASES
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.000	2.700
High resolution limit [Å]	2.600	2.600
Rmerge	0.066
Total number of observations	47673 *
Number of reflections	14445
<I/σ(I)>	54.8
Completeness [%]	91.6	71.2 *
Redundancy	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.8 *		Umland, T.C., (1998) Acta Crystallogr.,Sect.D, 54, 273. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	Tris-HCl	0.01 (M)
2	1	reservoir	PEG4000	14-18 (%(w/v))
3	1	reservoir	imidazole	0.1 (M)
4	1	reservoir		0.05 (M)	can be replaced by NaCl or NaCH3CO2