1H8I

X-ray crystal structure of human alpha-thrombin with a tripeptide phosphonate inhibitor.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Temperature [K]	100
Collection date	1998-06-07
Spacegroup name	C 1 2 1
Unit cell lengths	70.393, 71.301, 72.416
Unit cell angles	90.00, 100.87, 90.00

Refinement procedure

Resolution	20.000 - 1.750
R-factor	0.186 *
Rwork	0.186
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hgt
RMSD bond length	0.010
RMSD bond angle	1.200
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.750
High resolution limit [Å]	1.750	1.750
Rmerge	0.062	0.230 *
Number of reflections	35239
<I/σ(I)>	16	5
Completeness [%]	98.0	96 *
Redundancy	3	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.3 *		Skordalakes, E., (1997) J.Am.Chem.Soc., 119, 9935. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG8000	25 (%(w/v))
2	1	reservoir	ammonium phosphate	0.05 (M)
3	1	reservoir	sodium azide	0.05 (M)