6T3Q
Thrombin in Complex with a D-Phe-Pro-2-aminopyridine derivative
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-05-09 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.9184 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 70.009, 71.290, 72.572 |
| Unit cell angles | 90.00, 100.58, 90.00 |
Refinement procedure
| Resolution | 18.510 - 1.330 |
| R-factor | 0.1262 |
| Rwork | 0.125 |
| R-free | 0.14580 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3p17 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.046 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.15.2_3472) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.350 |
| High resolution limit [Å] | 1.330 | 1.330 |
| Number of reflections | 80331 | 4048 |
| <I/σ(I)> | 26.8 | 2.61 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 3.8 | 3.5 |
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) PEG8000 |
