8IRK
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 | 2019-10-23 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 |
| Unit cell lengths | 82.314, 90.372, 101.531 |
| Unit cell angles | 110.77, 105.95, 103.07 |
Refinement procedure
| Resolution | 41.810 - 2.350 |
| R-factor | 0.2 |
| Rwork | 0.198 |
| R-free | 0.24596 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.769 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.380 |
| High resolution limit [Å] | 2.340 | 6.350 | 2.340 |
| Rmerge | 0.045 | 0.025 | 0.600 |
| Rmeas | 0.064 | 0.036 | 0.848 |
| Rpim | 0.045 | 0.025 | 0.600 |
| Total number of observations | 154794 | ||
| Number of reflections | 95080 | 4638 | 4659 |
| <I/σ(I)> | 7.2 | ||
| Completeness [%] | 93.4 | 91.3 | 92.5 |
| Redundancy | 1.6 | 1.6 | 1.7 |
| CC(1/2) | 0.999 | 0.996 | 0.688 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 289.15 | 0.1M citric acid, pH 6.5, 15% PEG 8000, 15% glycol |
