2VIV

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	52.338, 54.001, 81.938
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.160 - 1.720
R-factor	0.183
Rwork	0.180
R-free	0.23770
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]	34.160	1.730
High resolution limit [Å]	1.720	1.720
Rmerge	0.060	0.290
Number of reflections	21002
<I/σ(I)>		2
Completeness [%]	82.8	22.6
Redundancy	2.4

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 0.04M COMPOUND, 28% PEG4000, 5% GLYCEROL, 0.29M BISTRIS PH=6.6, 0.001M NA(CH3COO), 0.001M (NH4)2SO4