6T57
Thrombin in Complex with a D-Phe-Pro-N-amidinopiperidine Derivative
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 | 2017-09-28 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9184 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 70.290, 71.660, 73.245 |
| Unit cell angles | 90.00, 100.68, 90.00 |
Refinement procedure
| Resolution | 43.730 - 1.570 |
| R-factor | 0.1936 |
| Rwork | 0.193 |
| R-free | 0.21310 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ue7 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.888 |
| 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] | 43.735 | 1.660 |
| High resolution limit [Å] | 1.568 | 1.570 |
| Rmeas | 0.049 | 0.567 |
| Number of reflections | 48242 | 7633 |
| <I/σ(I)> | 15.03 | 2.28 |
| Completeness [%] | 96.3 | |
| Redundancy | 3.52 | |
| CC(1/2) | 0.999 | 0.856 |
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 |
