1BA7

SOYBEAN TRYPSIN INHIBITOR

Experimental procedure

Source type	ROTATING ANODE
Source details	ELLIOTT
Temperature [K]	291
Detector technology	DIFFRACTOMETER
Collection date	1993-09
Detector	ENRAF-NONIUS FAST
Spacegroup name	P 1
Unit cell lengths	39.110, 53.870, 58.200
Unit cell angles	71.75, 90.00, 82.98

Refinement procedure

Resolution	15.000 - 2.500
R-factor	0.16
Rwork	0.160
R-free	0.22300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tie
RMSD bond length	0.007
RMSD bond angle	28.800 *
Data reduction software	CCP4
Data scaling software	CCP4
Phasing software	X-PLOR (3.851)
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	2.630
High resolution limit [Å]	2.500	2.500
Rmerge	0.063	0.181
Number of reflections	14369	1914 *
<I/σ(I)>	9.5	6.1
Completeness [%]	93.7	88.6
Redundancy	2.7	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7	291 *	drop solution was mixed with an equal volume of reservoir solution *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	15 (mg/ml)
2	1	reservoir	phosphate	1.4 (M)
3	1	reservoir	dioxane	2.5 (%(v/v))
4	1	reservoir	PEG400	1.25 (%(v/v))