6T52
Thrombin in Complex with a D-Phe-Pro-imidazole 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 | 2016-04-22 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9184 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 69.998, 71.239, 72.866 |
| Unit cell angles | 90.00, 100.50, 90.00 |
Refinement procedure
| Resolution | 49.500 - 1.450 |
| R-factor | 0.1312 |
| Rwork | 0.130 |
| R-free | 0.16070 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ue7 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.968 |
| 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] | 49.500 | 1.540 |
| High resolution limit [Å] | 1.450 | 1.451 |
| Rmeas | 0.057 | 0.609 |
| Number of reflections | 60534 | 9448 |
| <I/σ(I)> | 12.22 | 2.37 |
| Completeness [%] | 97.3 | |
| Redundancy | 3.04 | |
| CC(1/2) | 0.998 | 0.746 |
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 |
