7A0F
The Crystal Structure of Bovine Thrombin in complex with Hirudin (C22U/C39U) at 2.7 Angstroms Resolution
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, DESY BEAMLINE P11 |
| Synchrotron site | PETRA III, DESY |
| Beamline | P11 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-12-18 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9778 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 58.069, 101.498, 142.075 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.790 - 2.700 |
| Rwork | 0.194 |
| R-free | 0.25320 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7a0d |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.744 |
| Data reduction software | Aimless |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.790 | 2.830 |
| High resolution limit [Å] | 2.700 | 2.700 |
| Rmerge | 0.287 | 1.800 |
| Rmeas | 0.299 | 1.873 |
| Rpim | 0.082 | 0.514 |
| Number of reflections | 11928 | 1556 |
| <I/σ(I)> | 8.9 | 1.6 |
| Completeness [%] | 100.0 | |
| Redundancy | 13.1 | |
| CC(1/2) | 0.992 | 0.592 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.7 | 297 | 38% PEG 4000, 0.1 M sodium phosphate (pH= 4.7), 0.3 M NaCl |
