1AN1

LEECH-DERIVED TRYPTASE INHIBITOR/TRYPSIN COMPLEX

Experimental procedure

Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR591
Temperature [K]	294
Detector technology	IMAGE PLATE
Collection date	1997-01-29
Detector	MAR scanner 300 mm plate
Spacegroup name	P 43 21 2
Unit cell lengths	63.700, 63.700, 130.860
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	6.000 - 2.030
R-factor	0.17
Rwork	0.170
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PORCINE PANCREATIC BETA-TRYPSIN (PDB ENTRY 1EPT)
RMSD bond length	0.010
RMSD bond angle	24.757 *
Data reduction software	MARSCALE
Data scaling software	XDS
Phasing software	AMoRE
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.140	2.100
High resolution limit [Å]	2.030	2.030
Rmerge	0.115	0.485
Total number of observations	150264 *
Number of reflections	17213
<I/σ(I)>	27.82	4.7
Completeness [%]	94.3	79.4
Redundancy	8.73	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	8.5		30% V/V 2-PROPANOL, 0.2M AMMONIUM ACETATE, 0.1M TRIS-HCL, PH 8.5 ROOM TEMPERATURE 27 MONTHS FOR GROWTH.

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	2-propanol	30 (%(v/v))
2	1	reservoir	ammonium acetate	0.2 (M)
3	1	reservoir	Tris-HCl	0.1 (M)