6T9T
Matriptase in complex with the synthetic inhibitor (S)-3-(3-(4-(3-(tert-butyl)ureido)piperidin-1-yl)-2-((3'-fluoro-4'-(hydroxymethyl)-[1,1'-biphenyl])-3-sulfonamido)-3-oxopropyl)benzimidamide (MI-1904)
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 | 2018-06-22 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9184 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 76.687, 80.408, 40.714 |
| Unit cell angles | 90.00, 95.71, 90.00 |
Refinement procedure
| Resolution | 40.512 - 1.690 |
| R-factor | 0.171933711265 |
| Rwork | 0.170 |
| R-free | 0.20190 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2gv6 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.013 |
| 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] | 50.000 | 1.790 |
| High resolution limit [Å] | 1.686 | 1.690 |
| Number of reflections | 27322 | 4365 |
| <I/σ(I)> | 13.48 | 2.41 |
| Completeness [%] | 97.5 | 97.6 |
| Redundancy | 3.78 | 3.82 |
| CC(1/2) | 0.999 | 0.815 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 291 | 100 mM Sodium acetate pH 4.6, 2 M Sodium formate, protein concentration 7 mg/ml |
