6YQV
Thrombin in complex with 5-chlorothiophene-2-sulfonamide (j94)
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 | 2017-04-09 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91841 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 70.556, 71.427, 72.541 |
| Unit cell angles | 90.00, 100.37, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.450 |
| R-factor | 0.1336 |
| Rwork | 0.132 |
| R-free | 0.16320 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2zgb |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.540 |
| High resolution limit [Å] | 1.450 | 1.450 |
| Number of reflections | 62431 | 9840 |
| <I/σ(I)> | 10.93 | |
| Completeness [%] | 99.1 | 96.9 |
| Redundancy | 3.4 | 3.2 |
| CC(1/2) | 1.000 | 0.780 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 20mM sodium dihydrogen phosphate pH 7.5 350mM NaCl 27% PEG 8000 |
