3LC3
Benzothiophene Inhibitors of Factor IXa
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SRS BEAMLINE PX9.6 |
Synchrotron site | SRS |
Beamline | PX9.6 |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | MAR CCD 130 mm |
Wavelength(s) | 1.03320 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 66.922, 96.035, 44.391 |
Unit cell angles | 90.00, 89.93, 90.00 |
Refinement procedure
Resolution | 67.420 - 1.900 |
R-factor | 0.199 |
Rwork | 0.197 |
R-free | 0.26000 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.013 |
RMSD bond angle | 1.481 |
Data scaling software | SCALEPACK |
Refinement software | REFMAC (5.2.0003) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 67.420 | 1.949 |
High resolution limit [Å] | 1.900 | 1.900 |
Number of reflections | 43359 | |
<I/σ(I)> | 5.4 | 2.2 |
Completeness [%] | 96.66 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 |