3C1K

Crystal structure of thrombin in complex with inhibitor 15

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1996-06-11
Detector	RIGAKU RAXIS II
Spacegroup name	C 1 2 1
Unit cell lengths	70.839, 72.279, 73.195
Unit cell angles	90.00, 101.19, 90.00

Refinement procedure

Resolution	6.000 - 1.840
R-factor	0.208
Rwork	0.208
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	2.020
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	X-PLOR

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.600	2.000
High resolution limit [Å]	1.840	1.840
Rmerge	0.076	0.170
Number of reflections	20535
<I/σ(I)>	10.1	3
Completeness [%]	63.0	44.3
Redundancy	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3	298	PEK8K, Sodium phosphate, pH 7.3, VAPOR DIFFUSION, HANGING DROP, temperature 298K