6ROT
Thrombin in complex with MI2105
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 | 2019-01-31 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9184 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 69.926, 71.177, 73.006 |
| Unit cell angles | 90.00, 100.72, 90.00 |
Refinement procedure
| Resolution | 43.516 - 1.339 |
| R-factor | 0.1381 |
| Rwork | 0.137 |
| R-free | 0.15740 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1h8d |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.042 |
| 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] | 43.520 | 1.420 |
| High resolution limit [Å] | 1.340 | 1.340 |
| Number of reflections | 77800 | 12438 |
| <I/σ(I)> | 16.6 | 2.31 |
| Completeness [%] | 98.5 | 97.7 |
| Redundancy | 3.4 | 3.4 |
| CC(1/2) | 1.000 | 0.810 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 277 | 20mM sodium dihydrogen phosphate ph 7.5 350mM NaCl 27% PEG 8000 |
