1QJ6

Novel Covalent Active Site Thrombin Inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF
Temperature [K]	290
Detector technology	AREA DETECTOR
Detector	BRUKER NONIUS
Spacegroup name	C 1 2 1
Unit cell lengths	71.800, 72.000, 73.200
Unit cell angles	90.00, 101.00, 90.00

Refinement procedure

Resolution	15.000 - 2.200
R-factor	0.2
Rwork	0.200
Structure solution method	OTHER
RMSD bond length	0.017
RMSD bond angle	3.200
Data reduction software	MADNESS
Data scaling software	CCP4
Phasing software	X-PLOR (3.1)
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall
Low resolution limit [Å]	39.000
High resolution limit [Å]	2.000
Rmerge	0.044 *
Number of reflections	23518
Completeness [%]	98.0
Redundancy	2.3

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 (%(w/v))