1OYT

COMPLEX OF RECOMBINANT HUMAN THROMBIN WITH A DESIGNED FLUORINATED INHIBITOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR591
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2002-05-24
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	70.693, 71.479, 72.802
Unit cell angles	90.00, 100.53, 90.00

Refinement procedure

Resolution	19.300 - 1.670
Rwork	0.179
R-free	0.20500
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	IN HOUSE THROMBIN STRUCTURES
RMSD bond length	0.011
RMSD bond angle	24.300 *
Data scaling software	XDS
Refinement software	CNX (2000)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.740
High resolution limit [Å]	1.670 *	1.640
Rmerge	0.033 *	0.149 *
Total number of observations	284109 *
Number of reflections	38758
<I/σ(I)>	33.43	9.71
Completeness [%]	87.9	53
Redundancy	7.33	6.25

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	7.4 *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	PEG3350	30 (mM)
2	1	1		100 (mM)
3	1	1	sodium potassium phosphate	100 (mM)	pH7.4