5MJT
Thrombin Mutant A190S in complex with (S) -1 - ((R) -2-amino-3,3-diphenylpropanoyl) -N- (3-chlorobenzyl) 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 | 2016-08-26 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9184 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 69.492, 71.613, 72.129 |
| Unit cell angles | 90.00, 99.73, 90.00 |
Refinement procedure
| Resolution | 49.498 - 1.400 |
| R-factor | 0.1491 |
| Rwork | 0.148 |
| R-free | 0.17220 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.247 |
| 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] | 49.498 | 1.480 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.480 | |
| Number of reflections | 64401 | |
| <I/σ(I)> | 16 | 2.8 |
| Completeness [%] | 93.6 | 91.6 |
| Redundancy | 4 | 3.9 |
| CC(1/2) | 0.999 | 0.840 |
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 |
