1AHO

THE AB INITIO STRUCTURE DETERMINATION AND REFINEMENT OF A SCORPION PROTEIN TOXIN

Experimental procedure

Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X31
Synchrotron site	EMBL/DESY, Hamburg
Beamline	X31
Temperature [K]	287
Detector technology	IMAGE PLATE
Collection date	1994-06
Detector	MARRESEARCH
Wavelength(s)	0.72, 0.92
Spacegroup name	P 21 21 21
Unit cell lengths	45.900, 40.700, 30.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 0.960
R-factor	0.158 *
Rwork	0.158
Structure solution method	DIRECT METHODS
RMSD bond length	0.014
RMSD bond angle	0.030
Data reduction software	ROTAVATA
Data scaling software	CCP4 ((AGROVATA)
Phasing software	SHAKE-N-BAKE
Refinement software	PROFFT

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	16.000	0.990
High resolution limit [Å]	0.964	0.960
Rmerge	0.073	0.543
Number of reflections	31001
<I/σ(I)>	6.7	1.3
Completeness [%]	91.0	75.6 *
Redundancy	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	other *	6.8		none *