1ID5

CRYSTAL STRUCTURE OF BOVINE THROMBIN COMPLEX WITH PROTEASE INHIBITOR ECOTIN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	200
Detector technology	CCD
Collection date	1999-09-20
Detector	ADSC QUANTUM 4
Wavelength(s)	0.98
Spacegroup name	C 2 2 21
Unit cell lengths	88.517, 165.377, 83.326
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	6.000 - 2.500
R-factor	0.195 *
Rwork	0.203
R-free	0.25300 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1uvt replaces the trypsin domain from the pdb entry 1ezs
RMSD bond length	0.006
RMSD bond angle	1.300
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	6.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.108	0.298
Total number of observations	239796 *
Number of reflections	18555
<I/σ(I)>	13.3	4.6
Completeness [%]	93.2	88.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	PEG6K, Citric Acid, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
1	VAPOR DIFFUSION, HANGING DROP	5	298	PEG6K, Citric Acid, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG6000	15 (%)
2	1	reservoir	citric acid	0.1 (M)
3	1	reservoir	spermine tetrahydrochloride	0.01 (M)