1C4V

SELECTIVE NON ELECTROPHILIC THROMBIN INHIBITORS WITH CYCLOHEXYL MOIETIES.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Temperature [K]	300
Detector technology	IMAGE PLATE
Collection date	1997-08-01
Detector	RIGAKU
Spacegroup name	C 1 2 1
Unit cell lengths	71.510, 72.020, 72.910
Unit cell angles	90.00, 100.80, 90.00

Refinement procedure

Resolution	7.000 - 2.300 *
Rwork	0.167
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	2.300
High resolution limit [Å]	2.300 *	2.300 *
Rmerge	0.081 *	0.142 *
Total number of observations	18059 *
Number of reflections	10994 *
<I/σ(I)>	14.4	2.5
Completeness [%]	61.0	74
Redundancy	1.6 *	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)