9RHQ
Persulfide Dioxygenase from Acidithiobacillus caldus
Experimental procedure
| Experimental method | MAD |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID30B |
| Synchrotron site | ESRF |
| Beamline | ID30B |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-02-03 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 83.496, 83.496, 186.270 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 76.190 - 2.070 |
| R-factor | 0.2025 |
| Rwork | 0.201 |
| R-free | 0.23140 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.163 |
| Data reduction software | XDS (V. Nov. 11, 2017) |
| Data scaling software | XDS (V. Nov. 11, 2017) |
| Phasing software | MoRDa (1.6.01) |
| Refinement software | PHENIX (1.19.1_4122) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 76.190 | 2.190 |
| High resolution limit [Å] | 2.070 | 2.070 |
| Rmerge | 0.100 | |
| Number of reflections | 41072 | 6525 |
| <I/σ(I)> | 19.59 | 0.62 |
| Completeness [%] | 99.9 | |
| Redundancy | 4.05 | |
| CC(1/2) | 1.000 | 0.350 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 0.1 M D,L-malic acid (pH 7.0), 12% (w/v) PEG 3350, and 20 mM hexamminecobalt (III) chloride |
