4UFF
Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-ethyl)-N-methyl-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 | 70.429, 71.562, 72.450 |
| Unit cell angles | 90.00, 100.49, 90.00 |
Refinement procedure
| Resolution | 35.620 - 1.550 |
| R-factor | 0.1614 |
| Rwork | 0.160 |
| R-free | 0.18740 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1h8d |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.083 |
| 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] | 35.620 | 1.610 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Rmerge | 0.060 | 0.550 |
| Number of reflections | 50817 | |
| <I/σ(I)> | 12.7 | 2.34 |
| Completeness [%] | 99.0 | 99 |
| Redundancy | 2.7 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | SEE MATERIALS AND METHODS SECTION OF PUBLICATION, pH 7.5 |
