1IQ9

crystal structure at 1.8 A of toxin a from Naja nigricollis venom

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	1998-12-11
Detector	MARRESEARCH
Wavelength(s)	1.5419
Spacegroup name	P 43 21 2
Unit cell lengths	40.900, 40.900, 73.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 * - 1.800
Rwork	0.190
R-free	0.24000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.035
RMSD bond angle	3.081
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	X-PLOR

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.690
High resolution limit [Å]	1.650	1.650
Rmerge	0.090 *	0.674 *
Total number of observations	87663 *
Number of reflections	7360 *
<I/σ(I)>	20	2.17
Completeness [%]	92.0 *	81.2 *
Redundancy	10	8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	4.5	18 *	sodium acetate, ammonium sulfate, hexane diol, pH 4.5, VAPOR DIFFUSION, SITTING DROP, temperature 291.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	25 (mg/ml)
2	1	drop	sodium acetate	100 (mM)	pH4.5
3	1	reservoir	sodium acetate	100 (mM)	pH4.5
4	1	reservoir	ammonium sulfate	2.5 (M)