6U22
Crystal structure of SFTI-triazole inhibitor in complex with beta-trypsin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2019-06-27 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.953730 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 62.386, 63.412, 69.517 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.462 - 1.420 |
| R-factor | 0.1571 |
| Rwork | 0.156 |
| R-free | 0.17430 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1sfi |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.850 | 1.440 |
| High resolution limit [Å] | 1.420 | 1.420 |
| Rmerge | 0.068 | 0.371 |
| Number of reflections | 52571 | 2321 |
| <I/σ(I)> | 18.2 | |
| Completeness [%] | 99.5 | |
| Redundancy | 13.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 277 | Precipitant: PEG4000 (25%-35% w/v), TrisBase (0.1 M, 8.5-9.5 pH) and NH4Ac (0.26 M). Protein solution: 22 mg/mL in Tris.HCl (0.1 M, pH 8.0) with CaCl2 (10 mM) |
