1TA6

Crystal structure of thrombin in complex with compound 14b

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1996-05-02
Detector	RIGAKU RAXIS II
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	70.400, 72.140, 73.520
Unit cell angles	90.00, 101.00, 90.00

Refinement procedure

Resolution	6.000 - 1.900
R-factor	0.1861
Rwork	0.186
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	2.100
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall
Low resolution limit [Å]	40.000
High resolution limit [Å]	1.900
Rmerge	0.070
Number of reflections	53811
Completeness [%]	78.0

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3	298	PEG 8000, Sodium phosphate, pH 7.3, VAPOR DIFFUSION, HANGING DROP, temperature 298K