9RFX
Crystal structure of Endothiapepsin in complex with follow-up compound EOS71605 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 | 45.220, 73.360, 52.420 |
| Unit cell angles | 90.00, 109.16, 90.00 |
Refinement procedure
| Resolution | 42.720 - 1.180 |
| R-factor | 0.15518 |
| Rwork | 0.155 |
| R-free | 0.16848 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.866 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 42.750 | 42.750 | 1.160 |
| High resolution limit [Å] | 1.100 | 3.280 | 1.100 |
| Rmerge | 0.065 | 0.035 | 1.088 |
| Rmeas | 0.074 | 0.039 | 1.255 |
| Number of reflections | 129789 | 5022 | 19819 |
| <I/σ(I)> | 10.26 | ||
| Completeness [%] | 97.9 | ||
| Redundancy | 4.37 | ||
| CC(1/2) | 0.999 | 0.998 | 0.487 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 291 | 29 % (w/v) PEG 4000, 0.1 M ammonium acetate and 0.1 M sodium acetate, pH 4.6 |
