1C5S

STRUCTURAL BASIS FOR SELECTIVITY OF A SMALL MOLECULE, S1-BINDING, SUB-MICROMOLAR INHIBITOR OF UROKINASE TYPE PLASMINOGEN ACTIVATOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1997-12-18
Detector	RIGAKU RAXIS IV++
Spacegroup name	P 31 2 1
Unit cell lengths	55.030, 55.030, 109.210
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	7.500 - 1.360
R-factor	0.199 *
Rwork	0.197
R-free	0.22400
Structure solution method	DIFFERENCE FOURIER PLUS REFINEMENT
RMSD bond length	0.019
RMSD bond angle	3.700
Data reduction software	bioteX ((MSC))
Data scaling software	bioteX
Phasing software	X-PLOR (3.1)
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.910	1.420
High resolution limit [Å]	1.360 *	1.360
Rmerge	0.050	0.224
<I/σ(I)>	13.6	2.5
Completeness [%]	88.0	50.4
Redundancy	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Batch method *	7.5 *		Katz, B.A., (1999) J. Mol. Biol., 292, 669. *

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))