9VTF
Structural basis for the inhibition of cystathionine-b-synthase by isoflurane
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL02U1 |
| Synchrotron site | SSRF |
| Beamline | BL02U1 |
| Temperature [K] | 80 |
| Detector technology | PIXEL |
| Collection date | 2022-01-19 |
| Detector | DECTRIS EIGER2 S 9M |
| Wavelength(s) | 0.979150 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 109.791, 130.508, 207.970 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.550 - 3.030 |
| R-factor | 0.2203 |
| Rwork | 0.219 |
| R-free | 0.26630 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.573 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 3.138 |
| High resolution limit [Å] | 3.000 | 3.000 |
| Number of reflections | 58739 | 5801 |
| <I/σ(I)> | 9.28 | |
| Completeness [%] | 99.7 | |
| Redundancy | 13.1 | |
| CC(1/2) | 0.992 | 0.898 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 277.15 | 18% PEG8000, 0.1 m cacodylate, pH 6.8, and 0.2 m calcium acetate |
