1H34

Crystal structure of lima bean trypsin inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE BW7B
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	BW7B
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2002-04-15
Detector	MARRESEARCH
Spacegroup name	I 21 3
Unit cell lengths	109.157, 109.157, 109.157
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	77.190 * - 2.050 *
R-factor	0.2534
R-free	0.24970 *
Structure solution method	OTHER
RMSD bond length	0.009
RMSD bond angle	0.030
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHELXD
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	77.190	2.150
High resolution limit [Å]	2.050 *	2.050 *
Rmerge	0.057	0.297
Total number of observations	88491 *
Number of reflections	13776
<I/σ(I)>	12.43	3.58
Completeness [%]	98.5	96.1
Redundancy	6.3 *	3.1 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	4.6 *		0.6 M K,NA-TARTRATE, 0.1 M HEPES PH 7.5

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	reservoir	potassium sodium tartrate tetrahydrate	0.6 (M)
3	1	reservoir	HEPES	0.1 (M)	pH7.5