3PO1
Thrombin in complex with Benzothiazole Guanidine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-09-15 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.9795 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 68.662, 71.414, 71.880 |
| Unit cell angles | 90.00, 99.82, 90.00 |
Refinement procedure
| Resolution | 27.176 - 1.650 |
| R-factor | 0.2287 |
| Rwork | 0.227 |
| R-free | 0.26040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.367 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.2.5) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 70.890 | 27.176 | 1.690 |
| High resolution limit [Å] | 1.650 | 7.380 | 1.650 |
| Rmerge | 0.056 | 0.041 | 0.340 |
| Total number of observations | 1297 | 9255 | |
| Number of reflections | 39772 | ||
| <I/σ(I)> | 13.6 | 13.9 | 2.2 |
| Completeness [%] | 96.8 | 92.6 | 95.3 |
| Redundancy | 3.3 | 2.9 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 7.3 | 298 | 0.05 M sodium phosphate, 28% PEG8000, pH 7.3, EVAPORATION, temperature 298K |
