1C5O

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	1999-05-07
Detector	RIGAKU RAXIS IV++
Spacegroup name	C 1 2 1
Unit cell lengths	71.460, 71.820, 72.850
Unit cell angles	90.00, 100.90, 90.00

Refinement procedure

Resolution	7.500 - 1.900
R-factor	0.203 *
Rwork	0.200
R-free	0.26200
Structure solution method	DIFFERENCE FOURIER PLUS REFINEMENT
RMSD bond length	0.018
RMSD bond angle	4.000
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]	38.700	1.980
High resolution limit [Å]	1.900	1.900
Rmerge	0.090	0.239
<I/σ(I)>	3.8	1.5
Completeness [%]	51.0	26.4
Redundancy	1.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.5		used seeding *

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