1TMB

MOLECULAR BASIS FOR THE INHIBITION OF HUMAN ALPHA-THROMBIN BY THE MACROCYCLIC PEPTIDE CYCLOTHEONAMIDE A

Experimental procedure

Spacegroup name	C 1 2 1
Unit cell lengths	70.610, 72.380, 73.350
Unit cell angles	90.00, 101.10, 90.00

Refinement procedure

Resolution	7.000 * - 2.300
R-factor	0.138
RMSD bond length	0.200
RMSD bond angle	5.000
Refinement software	PROLSQ

Data quality characteristics

	Overall
High resolution limit [Å]	2.300 *
Rmerge	0.043 *
Total number of observations	50070 *
Number of reflections	12650 *
Completeness [%]	79.0 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.3 *		Skrzypczak, J., (1991) J. Mol. Biol., 221, 1379. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	3.0-3.7 (mg/ml)
2	1	drop	sodium phosphate	0.05 (M)
3	1	drop		0.375 (M)
4	1	drop		0.5 (mM)
5	1	reservoir	sodium phosphate	0.1 (M)
6	1	reservoir		1-2 (mM)
7	1	reservoir	PEG8000	25-30 (%(v/v))