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 |