5AFZ
Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-propyl)-3-phenyl-propanamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.3 |
| Synchrotron site | BESSY |
| Beamline | 14.3 |
| Temperature [K] | 113 |
| Detector technology | CCD |
| Collection date | 2014-12-16 |
| Detector | RAYONIX MX-225 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 70.308, 71.643, 72.354 |
| Unit cell angles | 90.00, 100.53, 90.00 |
Refinement procedure
| Resolution | 21.468 - 1.530 |
| R-factor | 0.1464 |
| Rwork | 0.145 |
| R-free | 0.17410 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ue7 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.037 |
| 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] | 21.470 | 1.580 |
| High resolution limit [Å] | 1.530 | 1.530 |
| Rmerge | 0.050 | 0.530 |
| Number of reflections | 53119 | |
| <I/σ(I)> | 17.7 | 2.8 |
| Completeness [%] | 99.8 | 99.4 |
| Redundancy | 3.8 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | SEE MATERIALS AND METHODS SECTION OF PUBLICATION, pH 7.5 |
