1D3D

CRYSTAL STRUCTURE OF HUMAN ALPHA THROMBIN IN COMPLEX WITH BENZOTHIOPHENE INHIBITOR 4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	297
Detector technology	IMAGE PLATE
Collection date	1996-02-20
Detector	RIGAKU RAXIS IIC
Spacegroup name	C 1 2 1
Unit cell lengths	71.110, 71.888, 73.321
Unit cell angles	90.00, 100.60, 90.00

Refinement procedure

Resolution	20.000 - 2.000 *
R-factor	0.175
Rwork	0.175
R-free	0.22300
RMSD bond length	0.008 *
RMSD bond angle	1.385 *
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	X-PLOR (98.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.080
High resolution limit [Å]	2.000 *	2.040
Rmerge	0.077	0.276
Total number of observations	102581 *
Number of reflections	22097
<I/σ(I)>	23.3
Completeness [%]	95.3	82.4
Redundancy	3.8	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	5.6	4 *	30% PEG 3400, 100MM 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)