5MB5
Cocktail experiment C: fragments 103 and 171 in complex with Endothiapepsin
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 | 2016-01-28 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.377, 72.965, 52.640 |
| Unit cell angles | 90.00, 109.69, 90.00 |
Refinement procedure
| Resolution | 36.483 - 0.980 |
| R-factor | 0.1264 |
| Rwork | 0.126 |
| R-free | 0.14040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4y5l |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.886 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.700 | 1.040 |
| High resolution limit [Å] | 0.980 | 0.980 |
| Rmerge | 0.450 | |
| Number of reflections | 179855 | |
| <I/σ(I)> | 10.23 | 2.19 |
| Completeness [%] | 97.4 | 94 |
| Redundancy | 3.8 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 290 | 0.1 M ammonium acetate, 0.1 M sodium acetate, 24-30% PEG 4000; crystals obtained by streak-seeding |
