7IFK
Crystal structure of Endothiapepsin in complex with follow-up compound EOS12482 from ECBL
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-09-28 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.9184 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.320, 72.940, 52.980 |
| Unit cell angles | 90.00, 109.66, 90.00 |
Refinement procedure
| Resolution | 39.690 - 1.210 |
| R-factor | 0.1767 |
| Rwork | 0.176 |
| R-free | 0.19430 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.875 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.21.1_5286: ???)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 39.690 | 3.630 | 1.290 |
| High resolution limit [Å] | 1.210 | 2.570 | 1.210 |
| Rmerge | 0.144 | 0.087 | 1.296 |
| Rmeas | 0.165 | 0.100 | 1.495 |
| Total number of observations | 397524 | ||
| Number of reflections | 95934 | 6603 | 14381 |
| <I/σ(I)> | 5.37 | 14.48 | 1 |
| Completeness [%] | 98.0 | ||
| CC(1/2) | 0.990 | 0.987 | 0.379 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 293 | 29 % (w/v) PEG 4000, 0.1 M ammonium acetate and 0.1 M sodium acetate, pH 4.6 |
