6T55
Thrombin in Complex with Methylbenzylamine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-01-27 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9184 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 70.271, 71.336, 72.395 |
| Unit cell angles | 90.00, 100.17, 90.00 |
Refinement procedure
| Resolution | 49.660 - 1.390 |
| R-factor | 0.1547 |
| Rwork | 0.154 |
| R-free | 0.17210 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ue7 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.023 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.15.2_3472) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.660 | 1.480 |
| High resolution limit [Å] | 1.390 | 1.390 |
| Rmeas | 0.043 | 0.613 |
| Number of reflections | 68518 | 10990 |
| <I/σ(I)> | 14.92 | 1.91 |
| Completeness [%] | 97.7 | 97.2 |
| Redundancy | 2.86 | 2.73 |
| CC(1/2) | 0.999 | 0.815 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 20 mM NaH2PO4, 350 mM NaCl, 27% (w/v) PEG8000 |
