3F68
Thrombin Inhibition
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2008-10-13 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.933 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 70.280, 71.950, 72.500 |
| Unit cell angles | 90.00, 100.05, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.750 |
| R-factor | 0.2105 |
| Rwork | 0.196 |
| R-free | 0.25630 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1h8d |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.025 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.200 | 1.850 |
| High resolution limit [Å] | 1.750 | 1.750 |
| Rmerge | 0.064 | 0.707 |
| Number of reflections | 35166 | |
| <I/σ(I)> | 11.7 | 1.2 |
| Completeness [%] | 98.5 | 98.1 |
| Redundancy | 2.4 | 2.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | Phosphate Buffer, Sodium Chloride, PEG 8000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
