1GJ4

SELECTIVITY AT S1, H2O DISPLACEMENT, UPA, TPA, SER190/ALA190 PROTEASE, STRUCTURE-BASED DRUG DESIGN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	2000-12-01
Detector	RIGAKU RAXIS IV
Spacegroup name	C 1 2 1
Unit cell lengths	71.370, 72.090, 72.840
Unit cell angles	90.00, 100.97, 90.00

Refinement procedure

Resolution	7.000 - 2.000 *
R-factor	0.187 *
Rwork	0.202
R-free	0.23600
RMSD bond length	0.018
RMSD bond angle	3.800
Data reduction software	bioteX
Data scaling software	bioteX
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.030	1.850
High resolution limit [Å]	1.560	1.810 *
Rmerge	0.096	0.262
Number of reflections	19152 *
<I/σ(I)>	5
Completeness [%]	43.9	32.2
Redundancy	1.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.5 *	298	used seeding, 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	10 (mg/ml)
2	1	reservoir	HEPES	0.10 (M)
3	1	reservoir		0.30 (M)
4	1	reservoir	PEG5000 MME	22 (%)	pH7.5 or 8.2