8IRZ
Carbon Sulfoxide lyase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U |
| Synchrotron site | SSRF |
| Beamline | BL17U |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2019-05-19 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 108.966, 174.395, 84.089 |
| Unit cell angles | 90.00, 125.82, 90.00 |
Refinement procedure
| Resolution | 39.750 - 2.860 |
| R-factor | 0.17247 |
| Rwork | 0.171 |
| R-free | 0.20288 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.941 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0352) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.930 |
| High resolution limit [Å] | 2.860 | 7.810 | 2.880 |
| Rmerge | 0.085 | 0.047 | 0.545 |
| Rmeas | 0.095 | 0.053 | 0.614 |
| Rpim | 0.043 | 0.025 | 0.278 |
| Number of reflections | 29006 | 1474 | 1459 |
| <I/σ(I)> | 10 | ||
| Completeness [%] | 99.5 | 98.8 | 99 |
| Redundancy | 4.6 | 4.3 | 4.7 |
| CC(1/2) | 0.993 | 0.996 | 0.833 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 289.15 | 0.1M HEPES-Na, pH 7.5, 1M NaCl, 0.1M LiSO4, 10% PEG 1000 |
