6T3M
Thrombin in Complex with a D-Phe-Pro-p-phenol 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 | 2014-05-09 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9184 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 70.301, 71.476, 72.573 |
| Unit cell angles | 90.00, 100.62, 90.00 |
Refinement procedure
| Resolution | 35.740 - 1.380 |
| R-factor | 0.1339 |
| Rwork | 0.133 |
| R-free | 0.15790 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3p17 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.022 |
| 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] | 38.447 | 1.460 |
| High resolution limit [Å] | 1.379 | 1.380 |
| Rmeas | 0.056 | 0.338 |
| Number of reflections | 70426 | 11450 |
| <I/σ(I)> | 12.28 | 3 |
| Completeness [%] | 97.0 | 98 |
| Redundancy | 2.64 | 2.58 |
| CC(1/2) | 0.998 | 0.884 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 20 mM NaH2PO4 (pH 7.5), 350 mM NaCl, 27% (w/v) PEG 8000 |
