4UFG
Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-((1S)-2-((4- carbamimidoylphenyl)methylamino)-1-methyl-2-oxo-ethyl)-N-methyl-3- phenyl-propanamide ethane
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 113 |
| Detector technology | CCD |
| Collection date | 2013-07-18 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 70.092, 71.249, 72.587 |
| Unit cell angles | 90.00, 100.53, 90.00 |
Refinement procedure
| Resolution | 35.682 - 1.650 |
| R-factor | 0.1631 |
| Rwork | 0.162 |
| R-free | 0.18650 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ue7 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.090 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 35.680 | 1.710 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.050 | 0.500 |
| Number of reflections | 41835 | |
| <I/σ(I)> | 18.8 | 18.8 |
| Completeness [%] | 98.9 | 97.2 |
| Redundancy | 2.8 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | SEE MATERIALS AND METHODS SECTION OF PUBLICATION, pH 7.5 |
