6HSX
Thrombin in Complex with a D-Phe-Pro-diaminopyridine 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 | 69.997, 71.726, 72.634 |
| Unit cell angles | 90.00, 100.35, 90.00 |
Refinement procedure
| Resolution | 43.510 - 1.560 |
| R-factor | 0.1634 |
| Rwork | 0.162 |
| R-free | 0.18350 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2zgb |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.993 |
| 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] | 43.515 | 1.650 |
| High resolution limit [Å] | 1.550 | 1.560 |
| Rmeas | 0.047 | 0.580 |
| Number of reflections | 49365 | 7727 |
| <I/σ(I)> | 17.37 | 2.48 |
| Completeness [%] | 97.5 | 95.2 |
| Redundancy | 3.44 | 3.47 |
| CC(1/2) | 0.990 | 0.830 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 20 mM Sodium dihydrogen phosphate pH 7.5, 350 mM NaCl, 27% PEG 8000 |
