1GJ8

ENGINEERING INHIBITORS HIGHLY SELECTIVE FOR THE S1 SITES OF SER190 TRYPSIN-LIKE SERINE PROTEASE DRUG TARGETS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1999-07-02
Detector	RIGAKU RAXIS IV
Spacegroup name	C 1 2 1
Unit cell lengths	81.770, 50.020, 66.940
Unit cell angles	90.00, 113.76, 90.00

Refinement procedure

Resolution	7.000 - 2.000 *
R-factor	0.167 *
Rwork	0.188
R-free	0.22100
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.017
RMSD bond angle	4.000
Data reduction software	bioteX
Data scaling software	bioteX
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.930	1.690
High resolution limit [Å]	1.360	1.640 *
Rmerge	0.061	0.233
Number of reflections	35750 *
<I/σ(I)>	8.6
Completeness [%]	45.4	39.1
Redundancy	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.4 *	298	Katz, B.A., (2000) Chem.Biol., 7, 299. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	0.28 (mM)
2	1	drop	inhibitor	1.4 (mM)
3	1	reservoir	2-propanol	20 (%)
4	1	reservoir	PEG4000	20 (%)
5	1	reservoir	sodium citrate	100 (mM)