8C6T
Fragment screening hit IV bound to endothiapepsin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-10-31 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.330, 73.510, 53.020 |
| Unit cell angles | 90.00, 110.04, 90.00 |
Refinement procedure
| Resolution | 29.570 - 1.150 |
| R-factor | 0.1201 |
| Rwork | 0.119 |
| R-free | 0.13510 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.018 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.570 | 1.250 |
| High resolution limit [Å] | 1.150 | 1.150 |
| Rmeas | 0.036 | |
| Number of reflections | 109033 | 109033 |
| <I/σ(I)> | 25.38 | |
| Completeness [%] | 91.2 | |
| Redundancy | 6.48 | |
| CC(1/2) | 1.000 | 0.980 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.5 | 293 | 0.1 M sodium acetate pH 4.5, 0.1 M ammonium acetate, 24 - 30 % PEG4000; microseeding |
