9KWL
hCES1A contently binding with compound F-3 at the catalytic pocket.
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U1 |
| Synchrotron site | SSRF |
| Beamline | BL17U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-08-15 |
| Detector | DECTRIS EIGER X 9M |
| Wavelength(s) | 0.9789 |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 110.469, 110.469, 278.259 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 56.260 - 1.830 |
| R-factor | 0.1722 |
| Rwork | 0.172 |
| R-free | 0.18570 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond angle | 5.723 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 78.830 | 1.900 |
| High resolution limit [Å] | 1.830 | 1.830 |
| Rmeas | 0.205 | 0.205 |
| Number of reflections | 111183 | 57812 |
| <I/σ(I)> | 14.6 | |
| Completeness [%] | 100.0 | |
| Redundancy | 12.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 289 | 14.4% PEG8000(w/v), 0.1M MES 6.4, 0.3M CaAc |
