1C4Y

SELECTIVE NON-ELECTROPHILIC THROMBIN INHIBITORS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Temperature [K]	300
Detector technology	IMAGE PLATE
Collection date	1997-08
Detector	RIGAKU
Spacegroup name	P 65
Unit cell lengths	93.100, 93.100, 95.290
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	7.000 - 2.700
Rwork	0.144
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tmb
RMSD bond length	0.015
RMSD bond angle	0.035
Phasing software	X-PLOR
Refinement software	PROLSQ

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	3.000
High resolution limit [Å]	2.700 *	2.700
Rmerge	0.084	0.138
Total number of observations	23354 *
Number of reflections	6509 *
<I/σ(I)>	14.4	2.3
Completeness [%]	49.0	15
Redundancy	3.6	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.3 *		pH 7.5

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG8000	24 (%)
2	1	reservoir	sodium phosphate	0.1 (M)