1THR

STRUCTURES OF THROMBIN COMPLEXES WITH A DESIGNED AND A NATURAL EXOSITE INHIBITOR

Experimental procedure

Spacegroup name	C 1 2 1
Unit cell lengths	71.430, 72.320, 72.810
Unit cell angles	90.00, 100.55, 90.00

Refinement procedure

Resolution	7.000 * - 2.300
R-factor	0.155
RMSD bond length	0.200
RMSD bond angle	5.000
Refinement software	PROLSQ

Data quality characteristics

	Overall
High resolution limit [Å]	2.300 *
Rmerge	0.036 *
Number of reflections	13321 *
Completeness [%]	75.0 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	8.5 *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein complex	3 (mg/ml)
2	1	drop	Tris	0.1 (M)
3	1	drop	sodium acetate	0.2 (M)
4	1	drop		0.18 (M)
5	1	drop	PEG4000	12 (%)
6	1	drop		1 (mM)
7	1	reservoir	sodium phosphate	0.1 (M)
8	1	reservoir	PEG4000	24 (%)
9	1	reservoir		1 (mM)