7DMO
Crystal structures of two pericyclases catalyzing [4+2] cycloadditions
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-09-22 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.540562 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 91.196, 150.533, 100.047 |
| Unit cell angles | 90.00, 96.94, 90.00 |
Refinement procedure
| Resolution | 13.430 - 2.000 |
| R-factor | 0.1735 |
| Rwork | 0.173 |
| R-free | 0.20980 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7dmn |
| Data reduction software | CrysalisPro |
| Data scaling software | CrysalisPro |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 13.430 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.130 | 0.423 |
| Number of reflections | 179300 | 17930 |
| <I/σ(I)> | 11.33 | 3.43 |
| Completeness [%] | 99.5 | 99.9 |
| Redundancy | 6.7 | 6.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 289 | 0.1 M Bis-Tris pH 7.0, 1.36 M Sodium malonate pH 7.0 |
