1GJ6

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	2001-03-16
Detector	RIGAKU RAXIS IV
Spacegroup name	P 21 21 21
Unit cell lengths	63.720, 63.080, 69.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	7.000 - 2.000 *
R-factor	0.15 *
Rwork	0.187
R-free	0.20600
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.016
RMSD bond angle	3.500
Data reduction software	bioteX
Data scaling software	bioteX
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.970	1.570
High resolution limit [Å]	1.380	1.550
Rmerge	0.083 *	0.266
Number of reflections	30523 *
<I/σ(I)>	7.7
Completeness [%]	55.1	37.1
Redundancy	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Batch method *	7.5 *	298	Katz, B.A., (2000) Chem.Biol., 7, 299. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1		1.0 (mM)
2	1	1		1.51 (M)
3	1	1	trypsin	0.59 (mM)
4	1	1	DMSO	5.0 (%(v/v))