1PPC

GEOMETRY OF BINDING OF THE BENZAMIDINE-AND ARGININE-BASED INHIBITORS N-ALPHA-(2-NAPHTHYL-SULPHONYL-GLYCYL)-DL-P-AMIDINOPHENYLALANYL-PIPERIDINE (NAPAP) AND (2R,4R)-4-METHYL-1-[N-ALPHA-(3-METHYL-1,2,3,4-TETRAHYDRO-8-QUINOLINESULPHONYL)-L-ARGINYL]-2-PIPERIDINE CARBOXYLIC ACID (MQPA) TO HUMAN ALPHA-THROMBIN: X-RAY CRYSTALLOGRAPHIC DETERMINATION OF THE NAPAP-TRYPSIN COMPLEX AND MODELING OF NAPAP-THROMBIN AND MQPA-THROMBIN

Experimental procedure

Spacegroup name	P 21 21 21
Unit cell lengths	63.510, 69.190, 63.810
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 * - 1.800
R-factor	0.181
Rwork	0.181
RMSD bond length	0.011
RMSD bond angle	2.540
Phasing software	X-PLOR
Refinement software	X-PLOR

Data quality characteristics

	Overall
High resolution limit [Å]	1.800 *
Rmerge	0.083 *
Total number of observations	71775 *
Number of reflections	21332 *
Completeness [%]	81.0 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	6 *	20 *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10-30 (mg/ml)
2	1	reservoir	ammonium sulfate	1.7-1.8 (M)
3	1	reservoir	benzamidine
4	1	reservoir		1 (mM)