1O5B

Dissecting and Designing Inhibitor Selectivity Determinants at the S1 site Using an Artificial Ala190 Protease (Ala190 uPA)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	285
Detector technology	IMAGE PLATE
Collection date	2002-02-01
Detector	RIGAKU RAXIS IV++
Spacegroup name	C 1 2 1
Unit cell lengths	81.870, 49.780, 66.350
Unit cell angles	90.00, 113.10, 90.00

Refinement procedure

Resolution	7.000 - 1.850
R-factor	0.201
Rwork	0.197
R-free	0.22200 *
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.017 *
RMSD bond angle	3.200 *
Data reduction software	CrystalClear (1.3)
Data scaling software	CrystalClear ((MSC/RIGAKU))
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.530	1.930
High resolution limit [Å]	1.850	1.850
Rmerge	0.112	0.427
Total number of observations	45585 *
Number of reflections	19070 *
<I/σ(I)>	4.6
Completeness [%]	86.2
Redundancy	2.4 *

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)