5MM6
Thrombin Mutant A190S in complex with (S)-1-(D-phenylalanyl)-N-(4-carbamimidoylbenzyl)pyrrolidine-2-carboxamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-07-03 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 70.344, 71.649, 72.538 |
| Unit cell angles | 90.00, 100.48, 90.00 |
Refinement procedure
| Resolution | 43.577 - 1.290 |
| R-factor | 0.1244 |
| Rwork | 0.123 |
| R-free | 0.14210 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.067 |
| 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] | 43.577 | 1.370 |
| High resolution limit [Å] | 1.290 | 1.290 |
| Number of reflections | 85703 | |
| <I/σ(I)> | 16.34 | 2.36 |
| Completeness [%] | 96.3 | 93.1 |
| Redundancy | 3.4 | 3.4 |
| CC(1/2) | 0.999 | 0.780 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 20 mM sodium dihydrogen phosphate ph 7.5, 350 mM NaCl, 27% PEG 8000 |
