1D9I

STRUCTURE OF THROMBIN COMPLEXED WITH SELECTIVE NON-ELECTOPHILIC INHIBITORS HAVING CYCLOHEXYL MOIETIES AT P1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	143
Detector technology	IMAGE PLATE
Collection date	1999-01-10
Detector	RIGAKU
Spacegroup name	C 1 2 1
Unit cell lengths	71.460, 72.190, 73.120
Unit cell angles	90.00, 100.70, 90.00

Refinement procedure

Resolution	8.000 - 2.300
Rwork	0.153
RMSD bond length	0.016
RMSD bond angle	0.040
Phasing software	X-PLOR
Refinement software	PROFFT

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.500
High resolution limit [Å]	2.300	2.300
Rmerge	0.058	0.131
Total number of observations	14987 *
Number of reflections	9294
Completeness [%]	57.0	38
Redundancy	1.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3	298	24% PEG 8000 in 0.1M Sodium Phosphate Buffer, protein concentration: 3.5 mg/ml, pH 7.3, VAPOR DIFFUSION, HANGING DROP, temperature 298K

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)