1AI8

HUMAN ALPHA-THROMBIN TERNARY COMPLEX WITH THE EXOSITE INHIBITOR HIRUGEN AND ACTIVE SITE INHIBITOR PHCH2OCO-D-DPA-PRO-BOROMPG

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1996-11-15
Detector	RIGAKU RAXIS II
Spacegroup name	C 1 2 1
Unit cell lengths	69.714, 71.464, 71.648
Unit cell angles	90.00, 99.82, 90.00

Refinement procedure

Resolution	20.000 - 1.850
Rwork	0.170
R-free	0.24000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dwe
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	1.900
High resolution limit [Å]	1.850	1.850
Rmerge	0.065	0.420
Number of reflections	29239
<I/σ(I)>	13	2
Completeness [%]	96.1	92.5
Redundancy	2.6	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Microdialysis *	7 *	277	Bode, W., (1989) EMBO J., 8, 3467. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	PEG6000	16 (%)
2	1	1	phosphate	0.2 (M)