1H8D

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX7.2
Synchrotron site	SRS
Beamline	PX7.2
Temperature [K]	100
Collection date	1998-06-07
Spacegroup name	C 1 2 1
Unit cell lengths	70.640, 71.600, 71.900
Unit cell angles	90.00, 100.35, 90.00

Refinement procedure

Resolution	8.000 * - 1.400
R-factor	0.175 *
Rwork	0.170
R-free	0.21500 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hgt
RMSD bond length	0.008
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]	8.000 *	1.450
High resolution limit [Å]	1.400	1.400
Rmerge	0.052	0.136 *
Number of reflections	66600 *
<I/σ(I)>	23	6
Completeness [%]	95.4	95.5 *
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)