1A46

THROMBIN COMPLEXED WITH HIRUGEN AND A BETA-STRAND MIMETIC INHIBITOR

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	298
Detector technology	AREA DETECTOR
Collection date	1995-05-15
Detector	SIEMENS
Spacegroup name	C 1 2 1
Unit cell lengths	71.300, 73.090, 73.820
Unit cell angles	90.00, 101.12, 90.00

Refinement procedure

Resolution	7.000 - 2.120
R-factor	0.155 *
Rwork	0.155
Structure solution method	PREVIOUS STRUCTURE
Starting model (for MR)	1hah
RMSD bond length	0.020
RMSD bond angle	0.042
Data reduction software	XENGEN
Data scaling software	XENGEN
Refinement software	PROFFT

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]		2.260
High resolution limit [Å]	2.120	2.120
Rmerge	0.044	0.229
Total number of observations	54609 *
Number of reflections	18219
<I/σ(I)>	23.8	3.5
Completeness [%]	86.0	60
Redundancy	3	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.3		Skrzypczak, J., (1991) J. Mol. Biol., 221, 1379. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	3.0-3.7 (mg/ml)
2	1	drop	sodium phosphate	0.05 (M)
3	1	drop		0.375 (M)
4	1	drop		0.5 (mM)
5	1	reservoir	sodium phosphate	0.1 (M)
6	1	reservoir		1-2 (mM)
7	1	reservoir	PEG8000	25-30 (%(v/v))