8YLB
Cocrystal structures of agonists compound 1 with HsClpP
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-07-10 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97852 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 120.239, 96.742, 124.542 |
| Unit cell angles | 90.00, 94.44, 90.00 |
Refinement procedure
| Resolution | 19.880 - 2.150 |
| R-factor | 0.2076 |
| Rwork | 0.207 |
| R-free | 0.25990 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.947 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.19.2_4158: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.880 | 2.190 |
| High resolution limit [Å] | 2.150 | 2.150 |
| Rmerge | 0.248 | 0.823 |
| Rmeas | 0.269 | 0.886 |
| Rpim | 0.103 | 0.328 |
| Total number of observations | 1061470 | 54255 |
| Number of reflections | 153963 | 7595 |
| <I/σ(I)> | 5 | 2 |
| Completeness [%] | 99.5 | |
| Redundancy | 6.9 | 7.1 |
| CC(1/2) | 0.964 | 0.871 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 291 | 1.6 M Li2SO4 and 0.1 M Tris, pH 8.0 |
