1C5N

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	1999-04-08
Detector	RIGAKU RAXIS IV++
Spacegroup name	C 1 2 1
Unit cell lengths	72.140, 72.260, 73.090
Unit cell angles	90.00, 101.23, 90.00

Refinement procedure

Resolution	7.500 - 1.500
R-factor	0.222 *
Rwork	0.220
R-free	0.24600
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
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.130	1.570
High resolution limit [Å]	1.500	1.500
Rmerge	0.063	0.245
<I/σ(I)>	9	1.9
Completeness [%]	65.0	36.1
Redundancy	2.1

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