1A4W

CRYSTAL STRUCTURES OF THROMBIN WITH THIAZOLE-CONTAINING INHIBITORS: PROBES OF THE S1' BINDING SITE

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1994-03-15
Detector	RIGAKU RAXIS II
Spacegroup name	C 1 2 1
Unit cell lengths	71.470, 72.000, 73.390
Unit cell angles	90.00, 101.13, 90.00

Refinement procedure

Resolution	7.000 - 1.800
R-factor	0.155 *
Rwork	0.155
Structure solution method	PREVIOUS STRUCTURE
Starting model (for MR)	1fpc
RMSD bond length	0.016
RMSD bond angle	0.042
Data reduction software	R-AXIS
Data scaling software	R-AXIS
Refinement software	PROFFT

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.200	2.000
High resolution limit [Å]	1.800	1.800
Rmerge	0.052	0.165
Total number of observations	52463 *
Number of reflections	23968
<I/σ(I)>	12	2.61
Completeness [%]	69.5	48
Redundancy	2.2

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 phospahte	0.1 (M)
6	1	reservoir		1-2 (mM)
7	1	reservoir	PEG8000	25-30 (%(v/v))