1RJ4

Structure of a Cell Wall Invertase Inhibitor from Tobacco in Complex with Cd2+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2002-12-02
Detector	ADSC QUANTUM 4
Wavelength(s)	0.934
Spacegroup name	P 21 21 21
Unit cell lengths	59.170, 95.639, 126.191
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.670 - 2.000
R-factor	0.212
Rwork	0.212
R-free	0.25500
Structure solution method	MIR
RMSD bond length	0.014
RMSD bond angle	18.300 *
Data reduction software	XDS
Data scaling software	XDS
Phasing software	CNS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.670	2.150
High resolution limit [Å]	2.000	2.000
Rmerge	0.081 *	0.258 *
Number of reflections	49059 *	9428 *
<I/σ(I)>	16.09	7.72
Completeness [%]	100.0 *	100
Redundancy	7.3	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	Hothorn, M., (2003) Acta Cryst., D59, 2279. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	12 (mg/ml)
2	1	reservoir	sodium formate	4 (M)
3	1	reservoir	Bis-Tris	0.1 (M)	pH7.