1DFQ

THE HC FRAGMENT OF TETANUS TOXIN COMPLEXED WITH SIALIC ACID

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	1999-02-14
Detector	ADSC QUANTUM 4
Spacegroup name	P 21 21 21
Unit cell lengths	66.860, 70.240, 122.520
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.600
R-factor	0.2
Rwork	0.200
R-free	0.31300
RMSD bond length	0.042 *
RMSD bond angle	0.008 *
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.089	0.820 *
Total number of observations	35496 *
Number of reflections	15003
<I/σ(I)>	7.9
Completeness [%]	82.0	82
Redundancy	1.9 *	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	IMIDAZOLE, SODIUM CHLORIDE, AMMONIUM SULFATE, PEG4000, 2-METHYL-2,4-PENTANE-DIOL, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K

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))