1D3T

CRYSTAL STRUCTURE OF HUMAN ALPHA THROMBIN IN COMPLEX WITH BENZO[B]THIOPHENE INHIBITOR 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	295
Detector technology	IMAGE PLATE
Collection date	1996-01-01
Detector	RIGAKU RAXIS IIC
Spacegroup name	C 1 2 1
Unit cell lengths	71.140, 71.850, 72.960
Unit cell angles	90.00, 100.50, 90.00

Refinement procedure

Resolution	20.000 - 3.000
R-factor	0.172
Rwork	0.172
R-free	0.23500
RMSD bond length	0.009
RMSD bond angle	27.026 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	X-PLOR (98.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	3.050
High resolution limit [Å]	3.000	3.000
Rmerge	0.084	0.257
Total number of observations	24280 *
Number of reflections	5736
<I/σ(I)>	10.6	3.1
Completeness [%]	79.7	81.1 *
Redundancy	2.1	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	5.6	4 *	30% PEG 3400; 100 mM sodium citrate; 200 mM ammonium acetate, pH 5.6, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	6 (mg/ml)
2	1	reservoir	PEG3400	30 (%)
3	1	reservoir	sodium citrate	100 (mM)
4	1	reservoir	ammonium acetate	200 (mM)