1HBT

Human alpha-thrombin complexed with a peptidyl pyridinium methyl ketone containing bivalent inhibitor

Experimental procedure

Collection date	1994-08-16
Spacegroup name	C 1 2 1
Unit cell lengths	70.600, 72.200, 72.800
Unit cell angles	90.00, 100.40, 90.00

Refinement procedure

Resolution	8.000 - 2.000
R-factor	0.181
Rwork	0.181
RMSD bond length	0.009
RMSD bond angle	23.200 *
Data reduction software	DENZO
Phasing software	X-PLOR (3.1)
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000
High resolution limit [Å]	2.000	2.000 *
Rmerge	0.082
Total number of observations	43266 *
Number of reflections	19998
Completeness [%]	82.1	69 *
Redundancy	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6.2 *	18 *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG3350	14.5 (%(w/v))
2	1	reservoir		100 (mM)