2B5T
2.1 Angstrom structure of a nonproductive complex between antithrombin, synthetic heparin mimetic SR123781 and two S195A thrombin molecules
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 |
| Collection date | 2004-03-26 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.87 |
| Spacegroup name | P 1 |
| Unit cell lengths | 59.280, 59.530, 108.410 |
| Unit cell angles | 77.55, 78.94, 68.08 |
Refinement procedure
| Resolution | 35.700 - 2.100 |
| R-factor | 0.209 |
| Rwork | 0.209 |
| R-free | 0.24700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1PPB and 1NQ9 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.400 |
| Data reduction software | MOSFLM |
| Data scaling software | CCP4 ((SCALA)) |
| Phasing software | MOLREP |
| Refinement software | CNS (1.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.700 | 2.210 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.075 | 0.440 |
| Number of reflections | 71994 | |
| <I/σ(I)> | 7.9 | 1.6 |
| Completeness [%] | 99.3 | 85.9 |
| Redundancy | 3.9 | 1.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 294 | PEG3350, glycerol, ammonium sulfate, (crystallized with NaCl and tris, but not in cryoprotectant), pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 294K |
