1A61

THROMBIN COMPLEXED WITH A BETA-MIMETIC THIAZOLE-CONTAINING INHIBITOR

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1995-07-15
Detector	RIGAKU RAXIS II
Spacegroup name	C 1 2 1
Unit cell lengths	70.850, 72.410, 72.970
Unit cell angles	90.00, 101.00, 90.00

Refinement procedure

Resolution	7.000 - 2.200
Rwork	0.148
RMSD bond length	0.015
RMSD bond angle	0.050
Data reduction software	R-AXIS
Data scaling software	R-AXIS
Refinement software	PROFFT

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.000	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.052	0.147
Total number of observations	35010 *
Number of reflections	14517
<I/σ(I)>		2.9
Completeness [%]	77.0	54
Redundancy	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.3		THROMBIN-HIRUGEN WAS CRYSTALLIZED FROM 0.1 M SODIUM PHOSPHATE BUFFER AT PH 7.3, 28% PEG 8000 IN HANGING DROPS WITH MACROSEEDING. THE MOL 127 INHIBITOR WAS ADDED BY SOAKING., vapor diffusion - hanging drop and macroseeding

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	3.0-3.7 (mg/ml)
2	1	drop	sodium phosphate	0.05 (M)
3	1	drop		0.375 (M)
4	1	drop		0.5 (mM)
5	1	reservoir	sodium phosphate	0.1 (M)
6	1	reservoir		1-2 (mM)
7	1	reservoir	PEG8000	25-30 (%(v/v))