1PPH

GEOMETRY OF BINDING OF THE NALPHA-TOSYLATED PIPERIDIDES OF M-AMIDINO-, P-AMIDINO-AND P-GUANIDINO PHENYLALANINE TO THROMBIN AND TRYPSIN: X-RAY CRYSTAL STRUCTURES OF THEIR TRYPSIN COMPLEXES AND MODELING OF THEIR THROMBIN COMPLEXES

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 - 1.900
R-factor	0.167
Rwork	0.167
RMSD bond length	0.011
RMSD bond angle	2.430
Phasing software	X-PLOR
Refinement software	X-PLOR

Data quality characteristics

	Overall
High resolution limit [Å]	1.950 *
Rmerge	0.075 *
Total number of observations	77873 *
Number of reflections	18614 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6 *	22 *	taken from Bartunik, H.D. et al (1989). J. Mol. Biol., 210, 813-828. *

Crystallization Reagents in Literatures

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