4UFD
Thrombin in complex with 4-(((1-((2S)-1-((2R)-2-(benzylsulfonylamino)- 3-phenyl-propanoyl)pyrrolidin-2-yl)-1-oxo-ethyl)amino)methyl) benzamidine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 113 |
| Detector technology | CCD |
| Collection date | 2009-07-31 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 70.000, 71.600, 71.900 |
| Unit cell angles | 90.00, 100.00, 90.00 |
Refinement procedure
| Resolution | 49.660 - 1.429 |
| R-factor | 0.1349 |
| Rwork | 0.134 |
| R-free | 0.15870 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1h8d |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.125 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.660 | 1.480 |
| High resolution limit [Å] | 1.430 | 1.430 |
| Rmerge | 0.030 | 0.320 |
| Number of reflections | 62348 | |
| <I/σ(I)> | 30.1 | 3.5 |
| Completeness [%] | 96.5 | 88 |
| Redundancy | 3.7 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | SEE MATERIALS AND METHODS SECTION OF PUBLICATION, pH 7.5 |
