1D6W

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	123
Detector technology	IMAGE PLATE
Collection date	1999-01-05
Detector	RIGAKU RAXIS II
Spacegroup name	C 1 2 1
Unit cell lengths	71.430, 71.670, 72.450
Unit cell angles	90.00, 101.00, 90.00

Refinement procedure

Resolution	9.000 - 2.000
R-factor	0.174
RMSD bond length	0.015
RMSD bond angle	0.040
Phasing software	X-PLOR
Refinement software	PROLSQ

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.000	2.200
High resolution limit [Å]	2.000	2.000
Rmerge	0.057	0.158
Total number of observations	33066 *
Number of reflections	17371
Completeness [%]	72.0	42
Redundancy	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3	298	24% PEG 8000, 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)