5LCE
Thrombin in complex with (S)-1-((R)-2-amino-3-cyclohexylpropanoyl)-N-(5-chloro-2-(hydroxymethyl)benzy l)pyrrolidine-2-carboxamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 5.2R |
| Synchrotron site | ELETTRA |
| Beamline | 5.2R |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-02-11 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.000000 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 69.873, 71.200, 72.636 |
| Unit cell angles | 90.00, 100.44, 90.00 |
Refinement procedure
| Resolution | 43.390 - 1.390 |
| R-factor | 0.1414 |
| Rwork | 0.140 |
| R-free | 0.16780 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1h8d |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.843 |
| 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] | 43.390 | 1.440 |
| High resolution limit [Å] | 1.360 | 1.360 |
| Rmerge | 0.499 | |
| Number of reflections | 73448 | |
| <I/σ(I)> | 12.9 | 1.6 |
| Completeness [%] | 97.9 | 92.2 |
| Redundancy | 2.8 | 2.2 |
| CC(1/2) | 0.999 |
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 |
