7IHO
Endothiapepsin crystal F07a 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 | 45.310, 73.140, 52.470 |
| Unit cell angles | 90.00, 109.36, 90.00 |
Refinement procedure
| Resolution | 36.910 - 1.070 |
| R-factor | 0.1452 |
| Rwork | 0.145 |
| R-free | 0.16230 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.872 |
| 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] | 36.910 | 3.200 | 1.130 |
| High resolution limit [Å] | 1.070 | 2.270 | 1.070 |
| Rmerge | 0.068 | 0.037 | 1.240 |
| Rmeas | 0.080 | 0.044 | 1.477 |
| Total number of observations | 455997 | ||
| Number of reflections | 133420 | 9596 | 19984 |
| <I/σ(I)> | 8.5 | 29.6 | 0.81 |
| Completeness [%] | 93.8 | ||
| CC(1/2) | 0.999 | 0.998 | 0.432 |
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 |
