1RJ1

Crystal Structure of a Cell Wall Invertase Inhibitor from Tobacco

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2002-06-20
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9393
Spacegroup name	C 2 2 21
Unit cell lengths	60.670, 106.400, 55.810
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.250 - 1.870
R-factor	0.194
Rwork	0.194
R-free	0.23200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB 1RJ4
RMSD bond length	0.012
RMSD bond angle	17.800 *
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]	19.250	1.990
High resolution limit [Å]	1.870	1.870
Rmerge	0.057	0.127
Number of reflections	15167 *	2455 *
<I/σ(I)>	23.84	8.92
Completeness [%]	97.8 *	88.2 *
Redundancy	8.3	5.3

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.