7IFL
Crystal structure of Endothiapepsin in complex with follow-up compound EOS49905 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 | 45.210, 73.220, 52.320 |
| Unit cell angles | 90.00, 109.31, 90.00 |
Refinement procedure
| Resolution | 49.380 - 1.170 |
| R-factor | 0.16786 |
| Rwork | 0.168 |
| R-free | 0.17803 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.658 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 49.380 | 3.490 | 1.240 |
| High resolution limit [Å] | 1.170 | 2.470 | 1.170 |
| Rmerge | 0.089 | 0.046 | 1.074 |
| Rmeas | 0.101 | 0.052 | 1.220 |
| Total number of observations | 482132 | ||
| Number of reflections | 108418 | 7449 | 16833 |
| <I/σ(I)> | 8.87 | 28.71 | 1.26 |
| Completeness [%] | 99.1 | ||
| CC(1/2) | 0.998 | 0.997 | 0.532 |
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 |
