7IFS
Endothiapepsin crystal A08a from ECBL-96 fragment library screening campaign used for PanDDA ground state calculation
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 | 2021-06-12 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9184 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.300, 73.240, 52.510 |
| Unit cell angles | 90.00, 109.33, 90.00 |
Refinement procedure
| Resolution | 29.450 - 1.090 |
| R-factor | 0.165 |
| Rwork | 0.165 |
| R-free | 0.18370 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.869 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.17_3644: ???)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 29.450 | 3.260 | 1.160 |
| High resolution limit [Å] | 1.090 | 2.310 | 1.090 |
| Rmerge | 0.095 | 0.049 | 1.715 |
| Rmeas | 0.113 | 0.058 | 2.069 |
| Total number of observations | 437802 | ||
| Number of reflections | 130714 | 9104 | 20103 |
| <I/σ(I)> | 6.11 | 22.24 | 0.57 |
| Completeness [%] | 96.9 | ||
| CC(1/2) | 0.997 | 0.996 | 0.302 |
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 |
