5JZY
Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(4-carbamimidoylbenzyl)pyrrolidine-2-carboxamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-10-24 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91841 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 69.920, 71.509, 72.295 |
| Unit cell angles | 90.00, 100.50, 90.00 |
Refinement procedure
| Resolution | 49.560 - 1.270 |
| R-factor | 0.1214 |
| Rwork | 0.120 |
| R-free | 0.14230 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1h8d |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.202 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.560 | 1.350 |
| High resolution limit [Å] | 1.270 | 1.270 |
| Number of reflections | 91827 | |
| <I/σ(I)> | 20.18 | 2.4 |
| Completeness [%] | 99.6 | 99.2 |
| Redundancy | 3.3 | 3.2 |
| CC(1/2) | 1.000 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 277 | 20 mM Sodium dihydrogen phosphate ph 7.5, 350 mM NaCl, 27% PEG 8000 |
