1ETS

REFINED 2.3 ANGSTROMS X-RAY CRYSTAL STRUCTURE OF BOVINE THROMBIN COMPLEXES FORMED WITH THE BENZAMIDINE AND ARGININE-BASED THROMBIN INHIBITORS NAPAP, 4-TAPAP AND MQPA: A STARTING POINT FOR IMPROVING ANTITHROMBOTICS

Experimental procedure

Spacegroup name	P 42 21 2
Unit cell lengths	88.730, 88.730, 102.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 2.300
R-factor	0.178
Rwork	0.178
RMSD bond length	0.012
RMSD bond angle	3.089
Phasing software	X-PLOR
Refinement software	X-PLOR

Data quality characteristics

	Overall
High resolution limit [Å]	2.300 *
Rmerge	0.142 *
Total number of observations	84833 *
Number of reflections	13578 *
Completeness [%]	78.0 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	8 *	20 *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	bovine thrombin	10 (mg/ml)
2	1	drop	inhibitor	1 (mg/ml)
3	1	drop	ammonium sulphate	1.0 (M)
4	1	drop	potassium phosphate	0.1 (M)
5	1	reservoir	ammonium sulphate	1.9 (M)