4UFE
Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-butyl)-3-phenyl-propanamide
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 | 2012-11-16 |
| Detector | RAYONIX MX-225 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 70.006, 71.360, 72.524 |
| Unit cell angles | 90.00, 100.50, 90.00 |
Refinement procedure
| Resolution | 28.996 - 1.593 |
| R-factor | 0.159 |
| Rwork | 0.158 |
| R-free | 0.18170 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1h8d |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.078 |
| 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] | 29.000 | 1.650 |
| High resolution limit [Å] | 1.590 | 1.590 |
| Rmerge | 0.040 | 0.510 |
| Number of reflections | 42965 | |
| <I/σ(I)> | 14.9 | 2.6 |
| Completeness [%] | 91.5 | 80.9 |
| Redundancy | 3.2 | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | SEE MATERIALS AND METHODS SECTION OF PUBLICATION, PH 7.5 |
