4H42
Synthesis of a Weak Basic uPA Inhibitor and Crystal Structure of Complex with uPA
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | BRUKER AXS MICROSTAR |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-01-01 |
Detector | BRUKER SMART 6000 |
Wavelength(s) | 1.54 |
Spacegroup name | H 3 |
Unit cell lengths | 120.916, 120.916, 42.875 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 60.460 - 2.010 |
R-factor | 0.211 |
Rwork | 0.207 |
R-free | 0.28500 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.016 |
RMSD bond angle | 2.010 |
Refinement software | REFMAC (5.5.0110) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 60.460 | 2.240 |
High resolution limit [Å] | 2.010 | 2.010 |
Number of reflections | 12312 | |
<I/σ(I)> | 7.73 | |
Completeness [%] | 79.0 | 95.37 |
Redundancy | 4.68 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 298 | 2.0 M ammonium sulfate, 50 mM sodium citrate pH 4.6 and 5% PEG400, VAPOR DIFFUSION, SITTING DROP, temperature 298K |