7IH7
Endothiapepsin crystal D09a 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, 72.960, 52.600 |
| Unit cell angles | 90.00, 109.36, 90.00 |
Refinement procedure
| Resolution | 39.500 - 1.180 |
| R-factor | 0.1574 |
| Rwork | 0.157 |
| R-free | 0.18280 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.867 |
| 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] | 39.500 | 3.520 | 1.250 |
| High resolution limit [Å] | 1.180 | 2.490 | 1.180 |
| Rmerge | 0.086 | 0.031 | 1.531 |
| Rmeas | 0.102 | 0.037 | 1.820 |
| Total number of observations | 347825 | ||
| Number of reflections | 101487 | 7153 | 15560 |
| <I/σ(I)> | 8.92 | 34.09 | 0.73 |
| Completeness [%] | 95.1 | ||
| CC(1/2) | 0.999 | 0.999 | 0.370 |
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 |
