2VIN

Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	93
Detector technology	CCD
Detector	RIGAKU CCD
Spacegroup name	P 21 21 21
Unit cell lengths	52.470, 54.277, 80.923
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.730 - 1.900
R-factor	0.1733
Rwork	0.170
R-free	0.23530
Structure solution method	OTHER
Starting model (for MR)	NONE
Data reduction software	d*TREK
Data scaling software	d*TREK
Refinement software	BUSTER-TNT (2.1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.700	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.060	0.310
Number of reflections	18010
<I/σ(I)>		2.3
Completeness [%]	95.7	76.5
Redundancy	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.6		PROTEIN WAS CRYSTALLIZED FROM 22-24% PEG4000, 0.17M (NH4)2SO4, 15% GLYCEROL, 0.1M NA(CH3COO) PH=4.0; THEN SOAKED IN 0.05M COMPOUND, 27.5% PEG4000, 0.2M HEPES PH=6.6, 0.1M (NH4)(CH3COO)