6VIB
Observing a ring-cleaving dioxygenase in action through a crystalline lens - enol tautomers of ACMS bidentately bound structure
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-08-11 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 65 2 2 |
| Unit cell lengths | 58.330, 58.330, 232.040 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 42.294 - 1.840 |
| R-factor | 0.2012 |
| Rwork | 0.197 |
| R-free | 0.24590 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1yfu |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.680 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.10) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.870 |
| High resolution limit [Å] | 1.838 | 4.990 | 1.840 |
| Rmerge | 0.143 | 0.117 | 0.935 |
| Number of reflections | 21430 | 1273 | 1038 |
| <I/σ(I)> | 5.2 | ||
| Completeness [%] | 99.6 | 99.4 | 100 |
| Redundancy | 36.8 | 31.3 | 37.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 292 | 15% PEG8000, 0.1 M Tris-HCl, 0.2 M magnesium chloride, pH 8.5 |
